Gaussian 09 GINC-KIMIK2031 CBGUSER 000273187 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21279999999985 0 1 AuxInfo=1/0/N:19,12,15,21,11,18,8,7,13,10,20,16,17,22,14,9,5,6,3,4,1,2/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:46O1O1CCCCCCC3C3CCC3C3CC3C3CCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6s7;s5;s4;s5;s4;s9s10;s9;s11;s1s6;s14s15;s14;s16;s17;s18;s2s20s21;s3;s5;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;s13;s15;s15;s18;s18;s19;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27275.inp" -scrdir="/scratch/" chk=000273187.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 000273187 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 17 18 18 18 19 19 19 20 20 21 21 21 16 22 4 5 7 23 6 10 12 9 11 24 8 16 25 8 26 27 28 29 13 14 13 30 15 31 32 33 34 35 36 17 18 17 37 38 19 20 21 39 40 41 42 43 22 44 22 45 46 1.2102 1.2139 1.5606 1.5411 1.5453 1.119 1.5635 1.5153 1.5308 1.5168 1.5392 1.1254 1.5468 1.5265 1.1112 1.5408 1.1048 1.1023 1.1028 1.1044 1.4701 1.3538 1.3389 1.0895 1.532 1.1062 1.1082 1.0962 1.1007 1.094 1.0943 1.4779 1.5079 1.504 1.1111 1.1085 1.5052 1.3466 1.5295 1.1126 1.11 1.0963 1.0976 1.1007 1.4747 1.0896 1.5189 1.1102 1.1082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 3 3 3 6 6 10 3 3 3 9 9 11 4 4 4 8 8 16 3 3 3 8 8 26 6 6 6 7 7 28 5 5 13 4 4 13 5 5 5 15 15 31 4 4 4 33 33 34 9 9 10 9 9 17 11 11 11 17 17 37 1 1 6 14 14 15 14 14 14 21 21 39 16 16 16 41 41 42 17 17 22 18 18 18 22 22 45 2 2 20 3 3 3 3 3 3 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 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 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 5 7 23 7 23 23 6 10 12 10 12 12 9 11 24 11 24 24 8 16 25 16 25 25 8 26 27 26 27 27 7 28 29 28 29 29 13 14 14 13 30 30 15 31 32 31 32 32 33 34 35 34 35 35 10 36 36 17 18 18 17 37 38 37 38 38 6 19 19 15 20 20 21 39 40 39 40 40 41 42 43 42 43 43 22 44 44 22 45 46 45 46 46 20 21 21 111.9301 105.1784 107.9759 114.3727 108.7455 108.3942 103.1236 111.3225 112.4799 108.8636 113.0637 107.9445 111.8348 110.7998 107.3986 112.7819 105.8281 107.8465 104.7743 113.4288 110.0325 108.4663 110.6134 109.4339 107.0334 111.0068 110.686 110.4008 111.1934 106.5714 107.0409 112.004 109.8308 111.2942 110.4856 106.2225 114.9455 122.2992 122.69 123.7797 115.0592 121.1554 110.901 109.9396 110.4482 110.2447 109.3329 105.8534 111.2636 111.484 112.0134 106.9394 107.3725 107.5085 123.645 115.8483 120.5066 121.7005 123.5569 114.7279 109.9984 110.6196 110.0574 109.1108 111.5405 105.43 123.8006 121.255 114.9357 116.3078 122.0865 121.6051 112.1765 108.3975 111.4126 109.6536 109.2855 105.6981 112.405 111.373 111.0025 107.4589 107.4617 106.8724 122.8014 122.6078 114.5903 112.1119 110.5224 110.7183 108.0691 109.7363 105.4363 122.6683 121.0191 116.2907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 7 23 23 23 4 4 4 7 7 7 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 10 10 10 12 12 12 3 3 6 6 12 12 3 3 3 6 6 6 10 10 10 3 3 11 11 24 24 3 3 3 9 9 9 24 24 24 4 4 4 16 16 16 25 25 25 4 4 8 8 25 25 3 3 3 26 26 26 27 27 27 5 5 14 14 5 5 13 13 4 4 30 30 5 5 5 31 31 31 32 32 32 9 9 18 18 9 9 9 17 17 17 11 11 37 37 38 38 1 1 1 6 6 6 14 14 15 15 14 14 14 39 39 39 40 40 40 17 17 44 44 18 18 45 45 46 46 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 6 10 12 6 10 12 6 10 12 9 11 24 9 11 24 9 11 24 8 26 27 8 26 27 8 26 27 8 16 25 8 16 25 8 16 25 13 30 13 30 13 30 33 34 35 33 34 35 33 34 35 13 14 13 14 13 14 15 31 32 15 31 32 15 31 32 7 28 29 7 28 29 7 28 29 1 19 1 19 1 19 6 28 29 6 28 29 6 28 29 10 36 10 36 17 18 17 18 9 36 9 36 17 37 38 17 37 38 17 37 38 15 20 15 20 21 39 40 21 39 40 14 20 14 20 14 20 41 42 43 41 42 43 22 44 22 44 22 45 46 22 45 46 22 45 46 2 21 2 21 2 20 2 20 2 20 -158.8351 -42.259 79.0367 -34.0735 82.5026 -156.2017 81.5058 -161.9182 -40.6225 55.1879 -178.0542 -60.5003 -64.3016 62.4563 -179.9898 174.3943 -58.8478 58.7061 20.6219 -99.9206 141.9435 143.8342 23.2917 -94.8442 -94.6684 144.7891 26.6532 34.7286 -83.3898 153.6562 -83.5798 158.3019 35.3479 156.4635 38.3452 -84.6088 15.4935 -165.372 128.5063 -52.3593 -108.4139 70.7206 -68.497 50.788 171.3095 175.1907 -65.5243 54.9972 54.709 173.9939 -65.4845 -39.5495 143.3166 -165.2252 17.6408 77.0925 -100.0414 -171.2666 66.5546 -49.8945 -45.034 -167.2128 76.338 71.4538 -50.725 -167.1742 -22.4833 -144.7282 97.4939 98.9561 -23.2887 -141.0666 -141.0185 96.7366 -21.0413 33.8241 -147.2433 -82.1344 96.7982 157.1073 -23.9601 1.2006 123.8882 -118.3564 122.1283 -115.184 2.5714 -119.7999 2.8877 120.6432 12.2863 -167.8138 -170.5923 9.3076 -2.6621 175.8649 -179.5741 -1.0472 -0.0121 -179.9075 -179.0958 1.0087 58.0826 -62.5272 -178.6313 -179.9166 59.4736 -56.6305 -63.9429 175.4473 59.3433 16.3833 -163.9144 -162.2653 17.4371 137.9857 -100.7933 15.1012 -43.3941 77.8269 -166.2786 -43.7867 136.5095 77.7282 -101.9757 -166.2003 14.0958 129.5082 -109.8395 9.1142 -49.4542 71.1981 -169.8483 1.4215 -178.8321 -178.8918 0.8546 51.0289 -69.6059 173.9428 -69.4671 169.8981 53.4468 175.1063 54.4715 -61.9798 -174.5641 7.1235 5.6708 -172.6417 148.4603 -33.1974 -89.4943 88.848 24.9932 -156.6644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14449 LenP2D= 46364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.70D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00166 0.00350 0.00472 0.00524 0.00683 0.00808 0.00860 0.00954 0.01069 0.01158 0.01347 0.01491 0.01677 0.01807 0.02004 0.02042 0.02099 0.02472 0.02734 0.02891 0.02992 0.03317 0.03673 0.03917 0.04119 0.04206 0.04468 0.04544 0.04649 0.04748 0.04814 0.05001 0.05087 0.05284 0.05508 0.05527 0.05559 0.05648 0.05792 0.06006 0.06063 0.06264 0.06455 0.07056 0.07079 0.07317 0.07351 0.07632 0.07942 0.08025 0.08468 0.09101 0.09126 0.09223 0.09419 0.09471 0.10165 0.11139 0.11993 0.12674 0.14875 0.15205 0.15835 0.15983 0.16000 0.16016 0.16019 0.16032 0.16074 0.16312 0.16524 0.18106 0.18692 0.19683 0.20359 0.21810 0.22201 0.23847 0.24073 0.24447 0.24688 0.24837 0.25001 0.26002 0.26791 0.27212 0.27399 0.27999 0.28144 0.28396 0.28548 0.29294 0.29482 0.29921 0.30393 0.30980 0.31030 0.31343 0.31711 0.32144 0.32328 0.32382 0.32480 0.32574 0.32601 0.32621 0.32766 0.32834 0.32974 0.33007 0.33123 0.33196 0.33377 0.33444 0.33475 0.33621 0.33894 0.33999 0.34055 0.34177 0.34319 0.34512 0.34657 0.34891 0.34981 0.35593 0.53179 0.54317 0.55177 0.84301 0.99019 RFO step: Lambda=-2.79517680D-08. 1 2 0.00098686 0.00000095 0.00000074 0.00000003 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 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 D1 D2 D3 D4 D5 D6 D7 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0.00279 0.00298 0.00247 0.00297 0.00315 0.00264 0.00018 -0.00001 0.00038 0.00019 0.00032 0.00020 0.00021 0.00038 0.00027 0.00028 0.00037 0.00025 0.00027 -0.00034 -0.00051 -0.00015 -0.00033 0.00007 0.00024 0.00012 0.00029 0.00014 0.00031 2.38585 2.40442 2.96128 2.93465 2.95903 2.08796 2.97171 2.88008 2.93376 2.89271 2.91658 2.10692 2.96533 2.89826 2.09303 2.94323 2.08916 2.08534 2.08878 2.08768 2.76659 2.62938 2.58916 2.08018 2.91747 2.09114 2.09193 2.08804 2.08463 2.09138 2.07169 2.77648 2.88617 2.87151 2.09907 2.08749 2.88129 2.61654 2.92483 2.09893 2.08406 2.09005 2.09370 2.08063 2.77722 2.07308 2.89378 2.09692 2.08608 1.96461 1.84477 1.87242 2.00500 1.88109 1.89086 1.80575 1.91989 1.98127 1.87249 1.97962 1.90049 1.94842 1.95920 1.85852 1.96517 1.85372 1.87047 1.78775 2.02298 1.94058 1.89229 1.93060 1.88714 1.86498 1.95047 1.91973 1.92380 1.93218 1.87349 1.83380 1.96965 1.88676 1.96697 1.92871 1.87702 2.00139 2.13666 2.14391 2.17961 2.02618 2.07740 1.92701 1.91253 1.91917 1.92648 1.90730 1.87053 1.92784 1.93294 1.94221 1.89063 1.87209 1.89624 2.14775 2.07055 2.06400 2.10680 2.15400 2.02011 1.92814 1.89749 1.94149 1.90303 1.92513 1.86699 2.14518 2.11367 2.02369 2.05378 2.12160 2.10714 1.96124 1.89485 1.94622 1.89035 1.90199 1.86594 1.94016 1.91021 1.92764 1.86325 1.91974 1.90138 2.15265 2.10153 2.02796 1.95928 1.91462 1.94385 1.87461 1.89805 1.87000 2.13453 2.12486 2.02243 -2.71944 -0.72369 1.41062 -0.51761 1.47814 -2.67073 1.49735 -2.79008 -0.65577 0.99067 -3.06701 -1.02527 -1.12188 1.10362 -3.13782 3.05196 -1.00572 1.03602 0.12777 -1.97803 2.22604 2.30466 0.19887 -1.88024 -1.87454 2.30285 0.22374 0.70572 -1.35074 2.76822 -1.32384 2.90289 0.73866 2.85993 0.80347 -1.36076 0.20809 -2.93306 2.16084 -0.98031 -1.97334 1.16869 -1.07497 1.01962 3.13082 -3.12967 -1.03507 1.07613 1.07005 -3.11853 -1.00734 -0.69796 2.49530 -2.92024 0.27302 1.32092 -1.76901 -3.02255 1.13511 -0.91661 -0.80599 -2.93152 1.29994 1.22605 -0.89947 -2.95120 -0.62975 -2.77949 1.43001 1.51743 -0.63231 -2.70599 -2.69929 1.43415 -0.63953 0.58042 -2.59941 -1.41723 1.68612 2.77213 -0.40770 0.31373 2.46519 -1.71743 2.43646 -1.69527 0.40530 -1.77655 0.37491 2.47548 0.17932 -2.91638 -3.01418 0.17331 0.06876 3.13475 -3.01696 0.04904 0.07413 -3.11320 -3.06791 0.02794 1.01727 -1.07032 -3.12175 3.13453 1.04694 -1.00449 -1.09574 3.09985 1.04842 0.15569 -3.02474 -2.91585 0.18689 2.52454 -1.66817 0.38310 -0.68920 1.40127 -2.83064 -0.69916 2.48094 1.38509 -1.71800 -2.85284 0.32726 2.31296 -1.91631 0.17694 -0.79113 1.26278 -2.92716 0.13289 -3.05981 -3.04873 0.04176 0.88161 -1.20115 3.01475 -1.21149 2.98894 0.92165 3.04778 0.96503 -1.10226 -3.11299 0.08382 0.07772 -3.00865 2.60916 -0.58732 -1.56801 1.51870 0.45022 -2.74626 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.008719 0.000987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.039300e-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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 17 18 18 18 19 19 19 20 20 21 21 21 16 22 4 5 7 23 6 10 12 9 11 24 8 16 25 8 26 27 28 29 13 14 13 30 15 31 32 33 34 35 36 17 18 17 37 38 19 20 21 39 40 41 42 43 22 44 22 45 46 1.2626 1.2724 1.567 1.553 1.5658 1.1049 1.5726 1.5241 1.5525 1.5307 1.5434 1.1149 1.5692 1.5337 1.1076 1.5575 1.1055 1.1035 1.1053 1.1047 1.464 1.3914 1.3701 1.1008 1.5438 1.1066 1.107 1.1049 1.1031 1.1067 1.0963 1.4692 1.5273 1.5196 1.1108 1.1046 1.5247 1.3846 1.5477 1.1107 1.1028 1.106 1.1079 1.101 1.4696 1.097 1.5313 1.1096 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 7 3 3 3 6 6 10 3 3 3 9 9 11 4 4 4 8 8 16 3 3 3 8 8 26 6 6 6 7 7 28 5 5 13 4 4 13 5 5 5 15 15 31 4 4 4 33 33 34 9 9 10 9 9 17 11 11 11 17 17 37 1 1 6 14 14 15 14 14 14 21 21 39 16 16 16 41 41 42 17 17 22 18 18 18 22 22 45 2 2 20 3 3 3 3 3 3 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 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 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 5 7 23 7 23 23 6 10 12 10 12 12 9 11 24 11 24 24 8 16 25 16 25 25 8 26 27 26 27 27 7 28 29 28 29 29 13 14 14 13 30 30 15 31 32 31 32 32 33 34 35 34 35 35 10 36 36 17 18 18 17 37 38 37 38 38 6 19 19 15 20 20 21 39 40 39 40 40 41 42 43 42 43 43 22 44 44 22 45 46 45 46 46 20 21 21 112.5594 105.696 107.2842 114.884 107.7761 108.3379 103.4625 110.0005 113.5225 107.2832 113.4221 108.8908 111.6373 112.2541 106.4796 112.5937 106.2125 107.1745 102.4343 115.901 111.181 108.421 110.6209 108.1292 106.8605 111.758 109.9895 110.2297 110.6977 107.341 105.0697 112.8466 108.1111 112.6921 110.5129 107.5451 114.672 122.4224 122.8358 124.8834 116.092 119.0246 110.4099 109.5819 109.9571 110.3798 109.2801 107.1747 110.4582 110.7486 111.277 108.3311 107.2618 108.6452 123.0557 118.6376 118.2561 120.7106 123.4092 115.7491 110.4785 108.7204 111.2405 109.0292 110.2997 106.9711 122.9024 121.1077 115.9533 117.6742 121.5606 120.7269 112.3775 108.5653 111.5062 108.3111 108.9729 106.9103 111.1408 109.458 110.448 106.7528 109.9894 108.9579 123.3383 120.4076 116.1945 112.2619 109.6996 111.374 107.4003 108.7534 107.1442 122.3001 121.7452 115.876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 7 7 23 23 23 4 4 4 7 7 7 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 10 10 10 12 12 12 3 3 6 6 12 12 3 3 3 6 6 6 10 10 10 3 3 11 11 24 24 3 3 3 9 9 9 24 24 24 4 4 4 16 16 16 25 25 25 4 4 8 8 25 25 3 3 3 26 26 26 27 27 27 5 5 14 14 5 5 13 13 4 4 30 30 5 5 5 31 31 31 32 32 32 9 9 18 18 9 9 9 17 17 17 11 11 37 37 38 38 1 1 1 6 6 6 14 14 15 15 14 14 14 39 39 39 40 40 40 17 17 44 44 18 18 45 45 46 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 6 10 12 6 10 12 6 10 12 9 11 24 9 11 24 9 11 24 8 26 27 8 26 27 8 26 27 8 16 25 8 16 25 8 16 25 13 30 13 30 13 30 33 34 35 33 34 35 33 34 35 13 14 13 14 13 14 15 31 32 15 31 32 15 31 32 7 28 29 7 28 29 7 28 29 1 19 1 19 1 19 6 28 29 6 28 29 6 28 29 10 36 10 36 17 18 17 18 9 36 9 36 17 37 38 17 37 38 17 37 38 15 20 15 20 21 39 40 21 39 40 14 20 14 20 14 20 41 42 43 41 42 43 22 44 22 44 22 45 46 22 45 46 22 45 46 2 21 2 21 2 20 2 20 2 -155.8187 -41.4738 80.816 -29.6591 84.6858 -153.0244 85.7897 -159.8655 -37.5756 56.7659 -175.724 -58.7385 -64.2732 63.2369 -179.7777 174.8684 -57.6216 59.3639 7.3331 -113.3303 127.5472 132.0574 11.394 -107.7285 -107.3926 131.944 12.8215 40.4285 -77.3976 158.6064 -75.8546 166.3193 42.3233 163.8599 46.0337 -77.9622 11.9293 -168.0474 123.8125 -56.1641 -113.0623 66.961 -61.6254 58.3936 179.352 -179.353 -59.334 61.6244 61.2773 -178.7038 -57.7454 -39.9844 142.9782 -167.3113 15.6512 75.6837 -101.3538 -173.1876 65.0269 -52.5287 -46.1886 -167.974 74.4704 70.2434 -51.5421 -169.0977 -36.0666 -159.2261 81.9598 86.9516 -36.2079 -155.022 -154.6405 82.2 -36.6141 33.3265 -148.8542 -81.1314 96.6879 158.8922 -23.2885 17.9589 141.2174 -98.4303 139.5927 -97.1488 23.2035 -101.8002 21.4584 141.8107 10.2628 -167.1011 -172.7135 9.9226 3.9463 179.6045 -172.8495 2.8087 4.2531 -178.3735 -175.7709 1.6025 58.2803 -61.3264 -178.8668 179.5932 59.9866 -57.5539 -62.7825 177.6109 60.0704 8.8975 -173.3392 -167.0791 10.6841 144.6928 -95.5258 21.9998 -39.4512 80.3302 -162.1442 -40.0376 142.1796 79.3826 -98.4002 -163.4373 18.7799 132.363 -109.9672 9.9962 -45.4986 72.1712 -167.8654 7.6034 -175.3139 -174.7011 2.3817 50.4942 -68.8323 172.72 -69.4348 171.2387 52.7909 174.6039 55.2774 -63.1703 -178.342 4.8322 4.4618 -172.364 149.4899 -33.6651 -89.8468 86.9982 25.7881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 AuxInfo=1/0/N:19,12,15,21,11,18,8,7,13,10,20,16,17,22,14,9,5,6,3,4,1,2/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:46O1O1CCCCCCC3C3CCC3C3CC3C3CCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6s7;s5;s4;s5;s4;s9s10;s9;s11;s1s6;s14s15;s14;s16;s17;s18;s2s20s21;s3;s5;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;s13;s15;s15;s18;s18;s19;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.644051 0.000000 3.120889 7.559459 0.000000 2.938144 8.376614 1.560552 0.000000 4.539467 6.388225 1.541147 2.570390 0.000000 2.418718 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2.981728 2.868719 3.117490 2.828262 5.002277 3.449344 4.473250 6.479604 4.814011 5.671792 5.836183 2.443905 0.000000 3.299788 10.007054 3.432828 2.226769 4.660121 1.107577 3.426828 2.216560 4.758486 2.616374 5.935994 3.031495 3.850437 6.027867 7.138906 2.153173 7.126409 6.672848 2.610870 8.363704 7.807964 8.770278 3.934428 4.992851 0.000000 4.402021 6.715561 2.226524 3.211683 2.667428 3.358182 1.105533 2.199714 2.803922 3.474537 2.980603 4.645284 3.294355 3.458538 4.099512 4.251452 4.007255 4.447178 5.460139 5.033030 5.009657 5.565639 2.998563 3.745006 4.152589 0.000000 3.100142 8.228352 2.202486 3.295564 3.269852 3.090218 1.103516 2.204181 4.068609 4.230078 3.400553 4.457441 4.507521 4.930635 4.853844 3.300297 5.249665 6.104265 4.521563 6.346587 6.713246 7.100374 2.302531 4.136290 4.107542 1.779661 0.000000 3.313374 9.379573 3.407664 3.432577 4.722432 2.242967 2.230657 1.105346 4.990309 4.066799 5.399698 4.722943 4.718012 5.974396 6.739949 2.632145 6.756758 6.746213 3.186134 7.827609 7.433512 8.240131 3.823339 5.513889 2.744082 2.824557 2.404501 0.000000 4.235096 8.210453 3.086232 2.842133 4.024704 2.181844 2.202739 1.104734 3.783562 2.789710 4.978182 4.333800 3.237749 4.719019 6.068097 3.425865 5.768205 5.251800 4.170810 6.813160 6.050972 7.046293 3.938958 4.824551 2.394141 2.363898 3.043958 1.782821 0.000000 4.953846 8.636907 3.530820 2.238344 3.961235 2.776084 4.068028 3.487296 3.477464 1.100780 5.467538 2.881429 2.133655 4.639776 6.234874 4.159894 5.945277 5.012850 4.959340 7.128514 6.377858 7.408072 4.358423 4.070266 2.434905 4.375807 5.081855 4.451662 3.135100 0.000000 4.989386 6.970766 2.854722 4.271359 2.179747 5.276200 3.603308 5.069248 3.496875 4.962909 1.106576 4.701291 4.689293 3.962438 2.190375 5.623656 3.480115 5.486363 7.132109 4.608152 6.170464 5.904194 2.601606 2.423507 6.280696 3.680654 3.574414 5.754448 5.610146 6.043319 0.000000 5.248553 5.934974 2.761465 4.256863 2.184886 4.992346 2.763075 4.288133 2.930727 4.671581 1.106999 5.214784 4.181783 3.147654 2.176562 5.600881 2.777758 4.546337 7.029015 3.796885 4.972917 4.858283 3.030446 3.075483 5.945463 2.364687 2.833522 4.911919 4.632378 5.756657 1.781403 0.000000 4.058842 9.160284 2.880446 2.197779 3.078573 3.565769 4.347318 4.627955 3.737709 2.762509 4.373346 1.104927 3.467355 5.006281 5.215654 4.103258 5.705673 6.054433 5.341080 7.065191 7.459623 7.914888 2.937594 2.388088 4.001462 4.969620 4.967985 5.567672 5.003412 3.252498 4.390767 5.116301 0.000000 2.496669 10.261799 2.858889 2.200126 3.789319 2.867882 4.044197 4.129727 4.745790 3.472082 4.877126 1.103125 4.495504 6.095561 6.079528 2.737447 6.723503 7.243597 3.920101 8.107729 8.530280 9.003336 2.477024 3.439936 3.446189 4.968695 4.374069 4.809275 4.820961 3.884586 4.673957 5.381623 1.790094 0.000000 3.744998 10.291100 3.570021 2.209525 4.298977 2.895457 4.656030 4.330680 4.708093 2.746991 5.703454 1.106711 3.946620 6.062702 6.700130 3.357872 7.002751 6.902276 4.208828 8.353333 8.320519 9.025370 3.715444 3.927747 2.905429 5.421165 5.308508 5.134585 4.659659 2.680754 5.792825 6.227198 1.780841 1.795081 0.000000 6.482928 6.376245 3.966812 3.539884 3.518275 4.447061 4.389898 4.416743 2.209883 2.121617 4.758493 4.424638 1.096282 2.757797 4.980630 5.923694 4.207402 2.684769 6.962395 5.156140 4.106332 5.198217 4.999965 3.798220 4.465345 4.105268 5.475625 5.452921 3.798880 2.423355 5.646404 5.041236 4.294219 5.437584 4.630558 0.000000 6.975826 5.435085 4.246926 5.260252 2.772238 6.607668 5.155733 6.460542 3.181181 5.283828 2.172097 5.583913 4.495505 2.977726 1.110785 7.358107 2.154896 4.261036 8.868099 3.096514 4.967714 4.444081 4.458910 2.609488 7.393777 4.878998 5.538300 7.360972 6.632381 6.288395 2.513047 3.086953 4.879672 5.946770 6.509444 5.099113 0.000000 7.374268 4.911937 4.757548 6.081142 3.505991 7.170838 5.200087 6.670237 3.944794 6.227445 2.199840 6.682588 5.403856 3.468970 1.104647 7.830134 2.166564 4.703150 9.322829 2.639793 4.904509 4.089307 4.918938 3.812943 8.058125 4.729610 5.337966 7.397015 6.877868 7.296926 2.533000 2.532257 6.181093 6.918170 7.687203 6.027804 1.780562 0.000000 8.658896 3.850565 5.664753 5.905014 4.478914 7.010017 6.067794 6.661196 3.114515 4.810834 4.957470 6.678586 3.461785 2.155582 4.250984 8.379329 2.956052 1.110710 9.601313 3.175850 2.170100 2.864440 6.574075 4.713632 7.268034 5.393425 6.971063 7.641854 6.110728 5.346492 5.953257 5.282054 6.189368 7.578040 7.122826 2.973938 4.325880 5.042003 0.000000 7.837461 4.561516 5.026367 5.126731 4.250443 5.917390 5.078509 5.388873 2.733073 3.930875 4.947345 6.196930 2.654603 2.187208 4.737356 7.371479 3.463122 1.102839 8.452732 3.917039 2.172929 3.495883 6.075020 4.777477 6.070036 4.358194 6.056446 6.296130 4.662214 4.376738 6.013905 5.003029 5.999175 7.111565 6.570128 2.051661 5.088572 5.588641 1.778351 0.000000 3.220384 11.870866 4.999315 4.310383 6.498161 2.775732 4.499523 3.226712 6.897839 5.119206 7.436604 4.911267 6.255668 8.110637 8.849756 2.182752 9.015275 8.858759 1.106031 10.214824 9.785168 10.676234 5.096168 6.938569 2.603209 5.359011 4.597618 2.748063 3.781246 5.035528 7.566705 7.204185 5.998893 4.760963 4.854693 6.930871 9.243657 9.595271 9.593039 8.286908 0.000000 3.084397 12.452733 5.139703 4.125605 6.577199 2.947871 5.180384 4.097530 7.079832 5.017721 7.679509 4.146923 6.331775 8.414905 9.056691 2.162770 9.345164 9.220883 1.107910 10.642946 10.351621 11.207196 5.093825 6.732859 2.637400 6.151537 5.383357 4.028104 4.671794 4.794752 7.693518 7.699172 5.240457 3.902512 3.830727 7.019145 9.242423 9.878789 9.790577 8.682867 1.776846 0.000000 2.568713 12.728286 5.293756 4.773548 6.833538 3.522347 5.077670 4.233096 7.577348 5.943989 7.632801 4.947661 7.129530 8.855985 9.127412 2.170205 9.578357 9.822032 1.100991 10.845030 10.801545 11.513682 5.004812 7.111479 3.688649 6.102459 4.902589 3.823990 5.069146 6.000455 7.498030 7.498467 6.009595 4.407805 4.986707 7.955253 9.429642 9.795125 10.504077 9.397996 1.807772 1.797833 0.000000 9.240961 2.636552 6.336027 7.452717 4.979741 8.513881 6.542504 7.823681 4.641883 7.133154 4.087939 8.239728 5.968359 3.487322 2.740434 9.459354 2.158292 3.960227 10.887105 1.097021 3.525820 2.187816 6.811115 5.378554 9.231338 5.753324 6.888201 8.576610 7.703749 8.085022 4.784993 4.164386 7.712702 8.710277 9.109630 6.194864 3.248378 2.416441 4.163697 5.012549 10.984415 11.405785 11.498652 0.000000 8.725994 2.949556 5.909251 6.547096 5.092874 7.143904 5.515293 6.149925 3.934783 5.737964 5.076218 7.803274 4.528394 2.878645 4.662355 8.429206 3.255266 2.187384 9.550466 2.999269 1.109649 2.143018 6.842290 5.890379 7.518249 4.478253 6.198355 6.815721 5.531077 6.390865 6.164030 4.727466 7.655780 8.522272 8.393097 4.327648 5.394800 5.086720 3.088216 2.477461 9.287458 10.026342 10.363474 3.924685 0.000000 9.972717 2.599619 7.042291 7.471902 6.038582 8.241403 6.917802 7.462559 4.696373 6.419110 6.168992 8.555634 5.099728 3.512830 5.455112 9.625503 3.935586 2.204410 10.745346 3.432372 1.103898 2.156484 8.002649 6.604131 8.488090 5.968231 7.708130 8.234654 6.758548 6.925564 7.248706 6.072513 8.256001 9.396505 9.032403 4.579717 5.915079 5.924618 2.478522 2.550749 10.517978 11.084275 11.631586 4.317526 1.781034 0.000000 0.7582361 0.1410779 0.1352877 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= 257 258 258 258 259 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14409 LenP2D= 46085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.20D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 257 257 258 258 259 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -925.242364711805 -925.405232668610 -0.162867956805 -925.572160166259 -0.166927497649 -922.638664239474 2.933495926785 -925.329249855060 -2.690585615586 -925.651233870329 -0.321984015269 -925.698261904648 -0.047028034319 -925.704032732894 -0.005770828247 -925.704310894368 -0.000278161474 -925.704339690421 -0.000028796053 -925.704344041837 -0.000004351416 -925.704447220426 -0.000103178589 -925.704447697663 -0.000000477237 -925.704447798823 -0.000000101160 -925.704448171629 -0.000000372806 -925.704448189992 -0.000000018363 -925.704448191437 -0.000000001445 -925.704448191552 -0.000000000116 -925.704448191618 -0.000000000065 -925.704448191629 -0.000000000011 -925.704448192 20 9.220006736667e+02 -5.816392261949e+03 2.137448236254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.08028190e+00 -8.07702928e-01 2.44888665e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002542845 0.073870339 0.021080120 0.079301329 0.004141765 -0.025268579 -0.004933800 0.003351231 0.005684381 -0.000642183 0.003996457 -0.004514599 -0.003277418 0.008556487 0.004176661 -0.000125303 -0.006131651 0.008944714 0.006399217 0.006278627 -0.004035650 0.000977698 -0.006341546 -0.012955543 -0.028286817 -0.002545522 0.006413096 -0.022939845 0.004322209 -0.002920069 -0.003557475 0.004185874 0.001066515 -0.004169587 0.008048656 0.008408720 0.032361247 0.000629812 -0.001143376 0.028002761 0.003593561 -0.005356389 0.003666200 0.011474400 0.001155503 -0.002687987 -0.066365835 -0.019502408 -0.028201740 -0.000827662 0.010674465 -0.005043007 -0.012788126 0.004209716 -0.016394548 0.001934031 -0.005726257 0.026622601 -0.005461538 -0.008889818 -0.000028647 -0.011238079 -0.003249815 -0.064255238 -0.002367717 0.019652732 0.003827344 -0.007369365 0.000141988 0.000406643 0.000264938 -0.006325453 -0.002289538 0.003587242 -0.000558194 0.000681555 -0.000792754 0.000371829 0.000239182 0.001043769 -0.000596163 -0.001965242 0.000077310 -0.001549058 -0.000066396 -0.000590591 0.000513119 -0.001356756 -0.007017477 0.001981961 -0.001032378 -0.000071153 0.001413343 0.000911990 -0.002003640 0.000800555 0.004877631 -0.001123385 0.003612439 -0.000568445 0.000558826 -0.000974438 -0.004131554 -0.007179240 0.002835372 -0.003948900 -0.002982453 0.000929201 -0.002957923 -0.001377885 -0.000006710 0.001166777 -0.002629526 -0.000602365 0.001637596 0.000702583 -0.001849833 0.004079121 0.003303411 -0.000377845 0.003253684 -0.004895578 -0.004393892 0.001352673 -0.005649078 0.004118459 0.000157213 0.003029207 0.000747911 0.000816710 0.005391746 0.001081512 -0.001536995 0.001880731 0.000629283 0.001115703 0.003526588 0.000152859 0.079301329 0.014580671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -925.723170040326 -925.723179536319 -0.000009495993 -925.723179356444 0.000000179875 -925.723179594078 -0.000000237634 -925.723179617766 -0.000000023689 -925.723179620382 -0.000000002616 -925.723179621008 -0.000000000626 -925.723179621019 -0.000000000010 -925.723179621035 -0.000000000016 -925.723179621 9 9.209467567579e+02 -5.778148866536e+03 2.118939800051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.762182 -18.733201 -9.997500 -9.969781 -9.930459 -9.927732 -9.923789 -9.921461 -9.921370 -9.916300 -9.912741 -9.912379 -9.909696 -9.908623 -9.908063 -9.906409 -9.901874 -9.901133 -9.899663 -9.899409 -9.894342 -9.890083 -0.957881 -0.923994 -0.804415 -0.782285 -0.739380 -0.728261 -0.700677 -0.697357 -0.679459 -0.663730 -0.655978 -0.626138 -0.600662 -0.577893 -0.567840 -0.551139 -0.539931 -0.515496 -0.493032 -0.471908 -0.466241 -0.451031 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22.682429 22.697161 22.720395 22.731592 22.740203 22.756495 22.823243 41.551678 41.567929 29.116682 29.117445 15.956602 15.956685 15.954282 15.958272 15.953630 15.956063 15.953394 15.954259 15.956589 15.953920 15.957537 15.956733 15.954477 15.956137 15.957122 15.956892 15.955753 15.952707 15.957429 15.955926 2.628765 2.615759 1.359419 1.414123 1.467418 1.427928 1.479524 1.482378 1.454593 1.546266 1.501363 1.547441 1.482757 1.435443 1.366656 1.400654 1.509870 1.335367 1.501842 1.380842 1.290515 1.075214 1.119923 1.256059 1.124782 1.158333 1.101719 1.185571 1.181790 1.207936 1.120103 1.400792 1.243810 1.357391 1.223560 1.394567 1.215203 1.417741 1.428452 1.411259 1.446359 1.267760 1.309033 1.500806 1.371149 1.515749 1.357883 1.470318 1.411346 1.426615 1.282542 1.424357 1.371445 1.378758 1.354653 2.292744 1.359822 2.330373 1.600361 2.035374 1.688359 1.583465 1.418812 1.094023 1.143988 1.170271 1.178538 1.149416 1.132849 1.173260 1.170822 1.221615 1.189248 1.144797 1.160425 1.227491 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2.989190 2.941687 2.934517 2.819368 2.922854 2.886752 2.998964 2.732451 2.730902 2.777553 2.748163 2.775128 2.707984 2.812000 2.728196 2.866465 2.756877 2.781784 2.742248 2.757957 2.807505 2.810577 2.760448 2.822122 3.047735 2.935393 2.826285 2.856248 2.884032 2.877532 2.845986 3.005938 3.103641 3.033750 3.151116 5.168648 5.179860 57.414978 57.416138 57.412354 57.403544 57.413317 57.405838 57.409923 57.391366 57.399665 57.404351 57.402347 57.399728 57.386613 57.380505 57.384982 57.396090 57.392632 57.396225 57.398023 57.405258 105.843291 105.843633 9.209467567579D+02 PT7133.500S 2018-03-13T16:51:31.000+01:00 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.183761 -0.189927 -0.171927 0.296628 -0.239770 -0.243191 -0.511317 -0.519293 0.277963 -0.281648 -0.491662 -0.806982 -0.400688 0.097115 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76218 -18.73320 -9.99750 -9.96978 -9.93046 -9.92773 -9.92379 -9.92146 -9.92137 -9.91630 -9.91274 -9.91238 -9.90970 -9.90862 -9.90806 -9.90641 -9.90187 -9.90113 -9.89966 -9.89941 -9.89434 -9.89008 -0.95788 -0.92399 -0.80441 -0.78229 -0.73938 -0.72826 -0.70068 -0.69736 -0.67946 -0.66373 -0.65598 -0.62614 -0.60066 -0.57789 -0.56784 -0.55114 -0.53993 -0.51550 -0.49303 -0.47191 -0.46624 -0.45103 -0.44330 -0.43152 -0.42608 -0.41840 -0.40908 -0.40793 -0.39484 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6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13253 0.85914 0.97515 0.87051 1.32258 1.06170 0.98440 0.43942 0.21425 0.35986 1.13255 0.85915 0.97640 0.86768 1.04533 1.31968 0.99479 0.23290 0.44547 0.36128 1.17434 0.81396 0.71702 0.63487 0.86687 0.90097 0.84464 0.05981 0.17748 -0.02605 1.17438 0.81383 0.72263 0.56445 0.85342 0.86103 0.85917 -0.02853 -0.09654 -0.02221 1.17428 0.81394 0.71775 0.62341 0.87064 0.86057 0.90306 0.05859 0.05317 0.18070 1.17435 0.81393 0.72269 0.64427 0.86675 0.89860 0.85328 0.04350 0.15002 0.07921 1.17429 0.81420 0.72133 0.64798 0.90213 0.88679 0.87035 0.18719 0.14971 0.12839 1.17433 0.81412 0.72455 0.65098 0.86963 0.90193 0.87036 0.17957 0.18933 0.14775 1.17441 0.81369 0.75130 0.47694 0.92303 0.90139 0.74749 -0.12887 -0.13111 0.19075 1.17446 0.81389 0.75138 0.55152 0.93071 0.90130 0.73879 0.05197 0.10535 0.24711 1.17427 0.81416 0.71927 0.65622 0.85931 0.89165 0.91381 0.06689 0.18850 0.20510 1.17424 0.81424 0.72208 0.73554 0.91472 0.92456 0.87223 0.23050 0.23734 0.16544 1.17437 0.81396 0.74860 0.57060 0.93184 0.91905 0.77143 0.09749 0.12821 0.25590 1.17436 0.81369 0.74348 0.51011 0.91694 0.89093 0.77829 -0.04183 -0.09526 0.20926 1.17423 0.81414 0.71969 0.68932 0.88313 0.88635 0.91434 0.14570 0.16704 0.20499 1.17472 0.81379 0.79588 0.36567 0.91148 0.85350 0.66019 0.05250 0.01797 0.14192 1.17447 0.81374 0.76189 0.42030 0.91922 0.90233 0.73284 -0.12514 -0.17468 0.17547 1.17423 0.81419 0.71857 0.67374 0.89007 0.89261 0.89903 0.15217 0.16739 0.16477 1.17421 0.81424 0.72668 0.72337 0.88828 0.93337 0.91356 0.17224 0.24486 0.20913 1.17436 0.81394 0.74640 0.61287 0.91384 0.91500 0.79412 0.09943 0.21298 0.25063 1.17426 0.81415 0.72373 0.65873 0.89288 0.89631 0.89108 0.13740 0.17990 0.15564 1.17463 0.81390 0.79138 0.34279 0.84965 0.90569 0.70715 0.04018 0.05260 0.16258 0.51539 0.20236 0.51241 0.25326 0.51620 0.25666 0.51480 0.25788 0.51586 0.24997 0.51476 0.25890 0.51371 0.23720 0.51629 0.26394 0.51454 0.26192 0.51461 0.25334 0.51132 0.26400 0.50884 0.23399 0.51089 0.28214 0.51710 0.26405 0.50888 0.26969 0.51354 0.25433 0.50874 0.26098 0.51617 0.26501 0.50534 0.25559 0.50249 0.25521 0.50567 0.23748 0.51153 0.23255 0.50690 0.26268 0.50927 0.24484 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.219544 -0.235243 -0.163907 0.298377 -0.256106 -0.246608 -0.482361 -0.522545 0.280972 -0.266489 -0.489193 -0.790896 -0.411441 0.100044 -0.598929 0.212380 0.399577 -0.546772 -0.799924 -0.533571 -0.524071 0.159455 0.282243 0.234328 0.227148 0.227324 0.234174 0.226343 0.249091 0.219778 0.223534 0.232049 0.224689 0.257169 0.206965 0.218856 0.221429 0.232126 0.230288 0.218821 0.239074 0.242293 0.256847 0.255917 0.230413 0.245897 0.00000 -2.40182273e+00 -9.63760058e-01 3.66555075e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1048 -2.4496 0.9317 6.6436 -169.1840 -125.3722 -129.9146 13.3585 10.4081 1.3191 -27.6937 16.1180 11.5757 13.3585 10.4081 1.3191 -337.3086 -5.8870 -16.1871 40.7978 -56.9730 38.6439 -7.7095 2.5412 1.7825 -0.6314 -10640.5299 -1240.1130 -893.6038 312.4237 483.1321 29.3481 -35.7276 51.3076 -20.0320 -1652.0931 -1619.2268 -359.9792 -17.0317 2.1586 -6.1868 0 -925.7231796 6.791E-9 1.453E-5 -20.5895987,11.9833635,8.6062351,9.9316866,7.7381921,0.9807486 C01 [X(C20H24O2)] -2.4018227 -0.9637601 0.3665551 @ -0.000015371 -0.000025972 -0.000008417 -0.000007237 0.000002858 0.000006543 0.000036177 0.000008000 0.000042414 -0.000017227 -0.000001182 0.000000742 -0.000049659 0.000001924 -0.000012613 -0.000012491 0.000014375 -0.000020392 -0.000001747 0.000017806 -0.000032048 -0.000004331 0.000022785 -0.000006197 0.000001212 -0.000017485 -0.000002527 -0.000002425 -0.000009723 0.000000205 0.000013226 0.000003957 0.000001102 0.000004273 -0.000030178 -0.000025502 -0.000004133 0.000010149 -0.000000761 0.000015915 0.000008312 -0.000004563 -0.000002965 -0.000013707 0.000004301 0.000010652 0.000019168 0.000076384 -0.000026266 -0.000006847 0.000008083 0.000005563 -0.000004205 -0.000005566 0.000040429 -0.000010147 -0.000043136 0.000000171 -0.000004560 0.000017076 -0.000014032 0.000007593 -0.000000297 0.000016263 -0.000003986 -0.000037647 -0.000003697 -0.000011457 -0.000000260 0.000017895 -0.000002001 0.000002494 -0.000005214 0.000001616 -0.000012141 -0.000000604 -0.000001601 0.000006664 0.000006547 0.000008967 0.000007985 0.000001916 -0.000000829 0.000003724 0.000008194 -0.000006419 0.000007957 -0.000002063 -0.000007375 -0.000008434 -0.000003586 -0.000000940 0.000011960 -0.000000517 0.000004983 0.000001565 0.000008466 0.000005997 0.000008811 -0.000000810 0.000006278 0.000010139 0.000002231 -0.000004753 0.000005773 0.000004928 -0.000004444 -0.000007459 0.000004979 -0.000000102 0.000003104 0.000003107 0.000001952 0.000002551 -0.000001473 -0.000004187 -0.000006707 0.000000294 -0.000001760 -0.000007351 -0.000013713 0.000001270 0.000005217 -0.000009383 0.000011328 0.000016903 -0.000014197 0.000012869 0.000000747 0.000004339 0.000005225 0.000002085 0.000002077 0.000000550 -0.000003792 0.000004284 -0.000004099 -0.000008721 272.21279999999985 AuxInfo=1/0/N:19,12,15,21,11,18,8,7,13,10,20,16,17,22,14,9,5,6,3,4,1,2/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:46O1O1CCCCCCC3C3CCC3C3CC3C3CCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6s7;s5;s4;s5;s4;s9s10;s9;s11;s1s6;s14s15;s14;s16;s17;s18;s2s20s21;s3;s5;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;s13;s15;s15;s18;s18;s19;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000273187 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:19,12,15,21,11,18,8,7,13,10,20,16,17,22,14,9,5,6,3,4,1,2/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:46O1O1CCCCCCC3C3CCC3C3CC3C3CCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6s7;s5;s4;s5;s4;s9s10;s9;s11;s1s6;s14s15;s14;s16;s17;s18;s2s20s21;s3;s5;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;s13;s15;s15;s18;s18;s19;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28128.inp" -scrdir="/scratch/" chk=000273187-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 000273187 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000566 0.000106 0.051525 0.012790 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.271492e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1812.5391911868 268 624 268 80 80 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:19,12,15,21,11,18,8,7,13,10,20,16,17,22,14,9,5,6,3,4,1,2/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:46O1O1CCCCCCC3C3CCC3C3CC3C3CCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6s7;s5;s4;s5;s4;s9s10;s9;s11;s1s6;s14s15;s14;s16;s17;s18;s2s20s21;s3;s5;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;s13;s15;s15;s18;s18;s19;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.753869 0.000000 3.078689 7.760311 0.000000 3.011093 8.606002 1.567016 0.000000 4.546261 6.528991 1.552986 2.595097 0.000000 2.459701 9.508256 2.464968 1.572610 3.846190 0.000000 3.297718 7.696703 1.565831 2.496994 2.628695 2.481699 0.000000 3.197953 8.656977 2.508441 2.449088 3.762205 1.569156 1.557485 0.000000 5.578010 5.617582 2.551077 3.041778 1.530732 4.211931 3.161544 3.956285 0.000000 4.484559 7.888040 2.532189 1.524059 2.869544 2.493989 3.198930 2.993485 2.491749 0.000000 5.233555 6.049282 2.570837 3.969555 1.543373 5.005815 3.170231 4.627287 2.557429 4.367919 0.000000 3.179773 9.595441 2.609150 1.552493 3.342649 2.612338 3.864811 3.867822 4.004895 2.503018 4.669890 0.000000 5.479976 6.563054 2.877344 2.566802 2.521381 3.618875 3.440735 3.633418 1.464011 1.370128 3.870160 3.551335 0.000000 6.846055 4.235356 3.780173 4.424189 2.561853 5.507309 4.129104 5.022169 1.391418 3.760998 2.902069 5.372115 2.507686 0.000000 6.730577 4.927761 3.926534 5.129768 2.535201 6.308107 4.528017 5.913261 2.896152 5.178803 1.543824 5.735664 4.341348 2.557644 0.000000 1.262569 10.695527 3.179126 2.632972 4.704375 1.533716 3.192467 2.517045 5.424135 3.897135 5.635610 3.062958 5.029242 6.726466 7.079862 0.000000 7.372648 3.667790 4.349999 5.338240 2.963920 6.449009 4.703493 5.892757 2.486521 4.978222 2.516727 6.169803 3.848385 1.469238 1.519558 7.478771 0.000000 8.031256 3.696062 5.046031 5.407197 3.988856 6.363337 5.218752 5.822890 2.570783 4.389445 4.417620 6.393371 3.027161 1.527300 3.920352 7.731131 2.537913 0.000000 2.430619 11.981168 4.663505 3.942134 6.182717 2.593023 4.471061 3.441527 6.769510 4.977473 7.132608 4.245523 6.192697 8.059665 8.574264 1.524696 8.896797 8.937335 0.000000 8.678154 2.403552 5.681328 6.676015 4.340350 7.718972 5.861818 7.029573 3.750085 6.218353 3.726246 7.544505 4.997957 2.491051 2.525126 8.773360 1.384611 2.873959 10.164578 0.000000 9.039608 2.452367 6.079161 6.648387 5.047684 7.451635 5.965343 6.649661 3.797399 5.737476 5.089530 7.752129 4.416933 2.554991 4.421213 8.774548 2.909235 1.547730 9.959456 2.543419 0.000000 9.531821 1.272368 6.517617 7.336048 5.290643 8.263737 6.512144 7.469197 4.345772 6.631750 4.926287 8.328499 5.316487 2.965941 3.901364 9.459013 2.512677 2.556586 10.755443 1.469616 1.531311 0.000000 2.523917 8.498770 1.104907 2.169148 2.163403 2.886033 2.182040 3.138534 3.484177 3.441086 2.768111 2.661513 3.903948 4.642915 4.226367 3.053698 4.971081 6.006835 4.573584 6.297215 7.002154 7.284090 0.000000 4.762272 7.052938 2.153418 2.781089 1.114939 4.249804 3.548179 4.527210 2.130549 3.078401 2.154370 2.981728 2.868718 3.117490 2.828262 5.002276 3.449344 4.473250 6.479604 4.814011 5.671792 5.836183 2.443905 0.000000 3.299788 10.007054 3.432828 2.226770 4.660121 1.107577 3.426828 2.216560 4.758486 2.616373 5.935995 3.031495 3.850437 6.027868 7.138907 2.153173 7.126408 6.672849 2.610870 8.363704 7.807964 8.770278 3.934429 4.992851 0.000000 4.402020 6.715561 2.226524 3.211682 2.667427 3.358182 1.105533 2.199714 2.803922 3.474537 2.980603 4.645283 3.294354 3.458538 4.099513 4.251452 4.007255 4.447178 5.460139 5.033030 5.009657 5.565639 2.998562 3.745005 4.152589 0.000000 3.100141 8.228352 2.202486 3.295564 3.269852 3.090219 1.103516 2.204182 4.068609 4.230078 3.400553 4.457441 4.507521 4.930635 4.853844 3.300297 5.249665 6.104265 4.521563 6.346587 6.713246 7.100374 2.302531 4.136290 4.107543 1.779661 0.000000 3.313373 9.379573 3.407663 3.432576 4.722431 2.242967 2.230657 1.105345 4.990309 4.066798 5.399698 4.722942 4.718012 5.974396 6.739949 2.632144 6.756758 6.746214 3.186133 7.827609 7.433511 8.240131 3.823339 5.513889 2.744082 2.824558 2.404502 0.000000 4.235096 8.210452 3.086231 2.842132 4.024703 2.181844 2.202739 1.104734 3.783561 2.789709 4.978182 4.333799 3.237748 4.719019 6.068097 3.425865 5.768204 5.251800 4.170810 6.813158 6.050971 7.046292 3.938958 4.824550 2.394142 2.363897 3.043958 1.782821 0.000000 4.953846 8.636908 3.530820 2.238345 3.961236 2.776083 4.068028 3.487295 3.477464 1.100780 5.467538 2.881429 2.133656 4.639776 6.234875 4.159893 5.945277 5.012851 4.959339 7.128513 6.377858 7.408072 4.358423 4.070266 2.434905 4.375806 5.081856 4.451661 3.135099 0.000000 4.989386 6.970766 2.854722 4.271359 2.179748 5.276201 3.603308 5.069249 3.496875 4.962909 1.106576 4.701292 4.689293 3.962437 2.190375 5.623655 3.480115 5.486363 7.132109 4.608152 6.170464 5.904194 2.601606 2.423507 6.280697 3.680654 3.574414 5.754448 5.610146 6.043320 0.000000 5.248553 5.934974 2.761465 4.256863 2.184886 4.992346 2.763075 4.288133 2.930727 4.671581 1.106999 5.214784 4.181783 3.147654 2.176562 5.600881 2.777758 4.546338 7.029014 3.796885 4.972917 4.858283 3.030446 3.075482 5.945463 2.364687 2.833521 4.911919 4.632377 5.756658 1.781403 0.000000 4.058842 9.160283 2.880446 2.197779 3.078573 3.565769 4.347318 4.627956 3.737709 2.762509 4.373347 1.104927 3.467355 5.006281 5.215654 4.103258 5.705672 6.054433 5.341080 7.065190 7.459623 7.914888 2.937595 2.388088 4.001462 4.969620 4.967986 5.567671 5.003411 3.252498 4.390767 5.116301 0.000000 2.496669 10.261799 2.858889 2.200126 3.789319 2.867882 4.044197 4.129727 4.745790 3.472081 4.877126 1.103126 4.495504 6.095561 6.079529 2.737446 6.723503 7.243597 3.920101 8.107728 8.530280 9.003337 2.477024 3.439936 3.446189 4.968695 4.374070 4.809274 4.820961 3.884586 4.673957 5.381623 1.790095 0.000000 3.744998 10.291100 3.570021 2.209526 4.298977 2.895457 4.656030 4.330680 4.708093 2.746991 5.703455 1.106711 3.946620 6.062702 6.700130 3.357871 7.002751 6.902276 4.208827 8.353333 8.320519 9.025370 3.715444 3.927747 2.905429 5.421164 5.308509 5.134584 4.659659 2.680754 5.792826 6.227199 1.780841 1.795081 0.000000 6.482927 6.376244 3.966812 3.539883 3.518275 4.447060 4.389898 4.416743 2.209883 2.121618 4.758493 4.424637 1.096282 2.757797 4.980631 5.923693 4.207402 2.684770 6.962395 5.156139 4.106332 5.198217 4.999965 3.798219 4.465346 4.105267 5.475625 5.452921 3.798880 2.423355 5.646404 5.041236 4.294218 5.437584 4.630558 0.000000 6.975825 5.435085 4.246926 5.260252 2.772238 6.607667 5.155733 6.460542 3.181181 5.283828 2.172096 5.583912 4.495505 2.977726 1.110785 7.358106 2.154896 4.261036 8.868098 3.096514 4.967714 4.444081 4.458910 2.609488 7.393777 4.878997 5.538299 7.360972 6.632380 6.288395 2.513047 3.086953 4.879672 5.946769 6.509444 5.099113 0.000000 7.374267 4.911936 4.757548 6.081141 3.505991 7.170838 5.200087 6.670237 3.944794 6.227445 2.199840 6.682588 5.403855 3.468969 1.104646 7.830134 2.166564 4.703149 9.322828 2.639793 4.904509 4.089307 4.918938 3.812942 8.058125 4.729610 5.337966 7.397015 6.877867 7.296926 2.533000 2.532257 6.181093 6.918170 7.687203 6.027804 1.780561 0.000000 8.658895 3.850564 5.664753 5.905014 4.478914 7.010017 6.067794 6.661196 3.114515 4.810835 4.957470 6.678586 3.461785 2.155582 4.250985 8.379328 2.956052 1.110710 9.601313 3.175849 2.170099 2.864440 6.574075 4.713632 7.268034 5.393424 6.971063 7.641854 6.110727 5.346492 5.953257 5.282054 6.189368 7.578040 7.122826 2.973938 4.325880 5.042002 0.000000 7.837460 4.561516 5.026366 5.126730 4.250443 5.917390 5.078509 5.388872 2.733072 3.930875 4.947345 6.196929 2.654604 2.187208 4.737356 7.371478 3.463122 1.102839 8.452731 3.917039 2.172929 3.495883 6.075020 4.777477 6.070036 4.358194 6.056446 6.296130 4.662213 4.376738 6.013904 5.003029 5.999174 7.111564 6.570127 2.051661 5.088572 5.588640 1.778350 0.000000 3.220384 11.870866 4.999315 4.310383 6.498161 2.775732 4.499523 3.226712 6.897839 5.119205 7.436604 4.911266 6.255667 8.110637 8.849756 2.182752 9.015274 8.858759 1.106030 10.214824 9.785167 10.676233 5.096168 6.938569 2.603208 5.359010 4.597618 2.748063 3.781246 5.035527 7.566704 7.204185 5.998892 4.760962 4.854692 6.930871 9.243657 9.595271 9.593038 8.286908 0.000000 3.084397 12.452732 5.139702 4.125605 6.577199 2.947871 5.180384 4.097529 7.079831 5.017720 7.679509 4.146922 6.331774 8.414904 9.056691 2.162770 9.345163 9.220883 1.107910 10.642946 10.351620 11.207195 5.093825 6.732858 2.637400 6.151537 5.383357 4.028103 4.671794 4.794751 7.693518 7.699172 5.240457 3.902512 3.830726 7.019144 9.242422 9.878789 9.790577 8.682866 1.776846 0.000000 2.568714 12.728286 5.293756 4.773549 6.833538 3.522348 5.077670 4.233097 7.577348 5.943989 7.632802 4.947661 7.129530 8.855986 9.127413 2.170206 9.578357 9.822033 1.100992 10.845030 10.801545 11.513683 5.004812 7.111479 3.688649 6.102460 4.902590 3.823990 5.069147 6.000455 7.498030 7.498467 6.009596 4.407805 4.986707 7.955254 9.429642 9.795126 10.504078 9.397996 1.807772 1.797834 0.000000 9.240960 2.636551 6.336027 7.452717 4.979741 8.513881 6.542505 7.823682 4.641883 7.133154 4.087939 8.239728 5.968359 3.487322 2.740434 9.459354 2.158293 3.960226 10.887105 1.097021 3.525820 2.187816 6.811115 5.378554 9.231338 5.753324 6.888202 8.576611 7.703749 8.085023 4.784993 4.164387 7.712702 8.710278 9.109630 6.194863 3.248378 2.416441 4.163696 5.012549 10.984415 11.405785 11.498652 0.000000 8.725993 2.949557 5.909250 6.547095 5.092874 7.143903 5.515293 6.149925 3.934783 5.737964 5.076218 7.803273 4.528394 2.878645 4.662355 8.429205 3.255266 2.187383 9.550466 2.999269 1.109649 2.143018 6.842290 5.890379 7.518249 4.478253 6.198355 6.815721 5.531076 6.390865 6.164030 4.727466 7.655780 8.522272 8.393096 4.327648 5.394800 5.086719 3.088215 2.477461 9.287458 10.026342 10.363474 3.924686 0.000000 9.972717 2.599619 7.042291 7.471902 6.038582 8.241402 6.917802 7.462559 4.696373 6.419110 6.168992 8.555634 5.099728 3.512830 5.455112 9.625502 3.935586 2.204409 10.745346 3.432371 1.103897 2.156484 8.002649 6.604131 8.488090 5.968231 7.708130 8.234654 6.758548 6.925564 7.248706 6.072513 8.256001 9.396505 9.032403 4.579716 5.915079 5.924617 2.478521 2.550749 10.517978 11.084274 11.631586 4.317525 1.781034 0.000000 C20H24O2 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 0 272.21279999999985 AuxInfo=1/0/N:19,12,15,21,11,18,8,7,13,10,20,16,17,22,14,9,5,6,3,4,1,2/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:46O1O1CCCCCCC3C3CCC3C3CC3C3CCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6s7;s5;s4;s5;s4;s9s10;s9;s11;s1s6;s14s15;s14;s16;s17;s18;s2s20s21;s3;s5;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;s13;s15;s15;s18;s18;s19;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7582361 0.1410779 0.1352877 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= 16290 NPrTT= 82344 LenC2= 14409 LenP2D= 46085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.20D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 257 257 257 258 258 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -925.276063219372 -925.413465675774 -0.137402456402 -925.430643711863 -0.017178036089 -923.082519689519 2.348124022344 -925.464768662434 -2.382248972915 -924.101297302192 1.363471360241 -925.643379054803 -1.542081752611 -925.654300892592 -0.010921837789 -925.721154097257 -0.066853204665 -925.722483644496 -0.001329547238 -925.722985242178 -0.000501597682 -925.723013923599 -0.000028681422 -925.723019915102 -0.000005991502 -925.723048514847 -0.000028599745 -925.723048845228 -0.000000330381 -925.723048566311 0.000000278917 -925.723049368224 -0.000000801914 -925.723049425880 -0.000000057655 -925.723049431451 -0.000000005572 -925.723049431790 -0.000000000339 -925.723049431874 -0.000000000084 -925.723049431878 -0.000000000004 -925.723049431929 -0.000000000052 -925.723049432 23 9.209473002736e+02 -5.778149763568e+03 2.118940222676e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 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= 36046 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420963. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 1.60D+03 3.71D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 5.60D+02 3.34D+00. 138 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 2.08D+00 7.72D-02. 138 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 9.74D-04 1.97D-03. 78 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 6.45D-08 1.48D-05. 4 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 5.91D-12 2.01D-07. 1 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 2.85D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 635 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.042 11.380 189.408 -29.183 -1.332 156.282 822.726 50.043 357.417 -125.957 -11.341 283.964 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5690.400S 2018-03-13T17:15:25.000+01:00 -18.76220 -18.73319 -9.99751 -9.96978 -9.93047 -9.92772 -9.92377 -9.92143 -9.92137 -9.91627 -9.91274 -9.91236 -9.90967 -9.90863 -9.90806 -9.90641 -9.90187 -9.90113 -9.89967 -9.89943 -9.89433 -9.89008 -0.95789 -0.92399 -0.80440 -0.78228 -0.73937 -0.72826 -0.70067 -0.69736 -0.67945 -0.66373 -0.65597 -0.62614 -0.60066 -0.57789 -0.56784 -0.55114 -0.53993 -0.51549 -0.49303 -0.47190 -0.46624 -0.45102 -0.44330 -0.43152 -0.42607 -0.41839 -0.40908 -0.40793 -0.39484 -0.38774 -0.38416 -0.38149 -0.37441 -0.37003 -0.36382 -0.36075 -0.35277 -0.34949 -0.34410 -0.34125 -0.33703 -0.32957 -0.32387 -0.32047 -0.31123 -0.30956 -0.30592 -0.29935 -0.29555 -0.29009 -0.28663 -0.26808 -0.26406 -0.25862 -0.24566 -0.20424 -0.19160 -0.18187 -0.10281 -0.07309 -0.04493 0.01408 0.03937 0.06494 0.07443 0.08276 0.08385 0.08897 0.09724 0.10242 0.10684 0.10903 0.11410 0.12328 0.12589 0.12916 0.13272 0.13356 0.13908 0.14605 0.14788 0.15048 0.15250 0.16134 0.16401 0.16488 0.16977 0.17297 0.17709 0.18016 0.18163 0.18618 0.18854 0.19492 0.20127 0.20350 0.20884 0.21654 0.22072 0.22159 0.22532 0.23248 0.24227 0.24377 0.25103 0.25407 0.26164 0.26853 0.27101 0.28377 0.28940 0.29206 0.29954 0.30449 0.31195 0.31609 0.31869 0.32669 0.33101 0.33118 0.34197 0.34778 0.35675 0.36315 0.36762 0.36877 0.37429 0.37702 0.38183 0.39660 0.39984 0.40999 0.42001 0.42372 0.42975 0.43390 0.43720 0.44750 0.45494 0.46438 0.46918 0.47295 0.47741 0.48223 0.48744 0.49441 0.50388 0.51339 0.51878 0.52630 0.53764 0.53968 0.54657 0.54993 0.56458 0.57414 0.58028 0.58754 0.60103 0.60787 0.62378 0.64523 0.64684 0.65888 0.69102 0.70784 0.71703 0.73630 0.76128 0.77964 0.79184 0.79842 0.81170 0.81517 0.83367 0.85717 0.87355 0.87750 0.88807 0.89776 0.91055 0.91317 0.92786 0.94977 0.96190 0.96712 0.96874 0.98534 1.00143 1.01651 1.02448 1.04275 1.04655 1.05292 1.06178 1.07475 1.08296 1.09557 1.10190 1.12623 1.13393 1.14001 1.16185 1.17184 1.19115 1.20558 1.21690 1.23015 1.23426 1.25183 1.28720 1.29801 1.31026 1.33218 1.33772 1.34804 1.39163 1.41298 1.42155 1.47458 1.50261 1.58759 1.69413 1.71687 22.34534 22.42888 22.49641 22.53910 22.55055 22.59866 22.60536 22.61269 22.61747 22.63130 22.65353 22.66054 22.67050 22.68243 22.69717 22.72041 22.73160 22.74020 22.75651 22.82326 41.55166 41.56794 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.219504 -0.235273 -0.164328 0.298373 -0.256141 -0.246020 -0.482251 -0.522315 0.281431 -0.266619 -0.489166 -0.790784 -0.411479 0.099516 -0.598999 0.212138 0.399695 -0.546739 -0.799894 -0.533622 -0.524184 0.159688 0.282298 0.234326 0.227064 0.227273 0.234145 0.226211 0.248982 0.219714 0.223550 0.232042 0.224660 0.257161 0.206923 0.218887 0.221452 0.232157 0.230333 0.218820 0.239081 0.242292 0.256822 0.255950 0.230442 0.245890 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 O O C C C C C C C C C C C C C C C C C C C C -0.219504 -0.235273 0.117970 0.298373 -0.021814 -0.018956 -0.020833 -0.047122 0.281431 -0.046905 -0.033575 -0.102039 -0.192592 0.099516 -0.145389 0.212138 0.399695 -0.097586 -0.061699 -0.277672 -0.047852 0.159688 0.00000 -2.40254912e+00 -9.05999493e-01 4.89716966e-01 3.79042230e+02 1.13801912e+01 1.89408356e+02 -2.91831918e+01 -1.33188936e+00 1.56281682e+02 -20.1392 -8.4934 -2.4322 -0.0006 -0.0005 0.0004 21.1942 32.9303 53.0516 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8494 32.8819 53.0252 70.2893 95.2451 115.6681 128.0169 142.8143 165.7893 173.0741 184.0343 201.0766 216.4036 222.0413 239.3686 248.4818 283.1050 304.9923 331.1291 356.1027 386.4341 415.6046 422.3749 429.8733 475.1685 486.3753 510.9550 522.7663 556.7312 568.3511 585.5294 599.2166 618.2872 636.0513 647.6632 687.7900 703.1894 736.6841 774.5012 784.7193 793.5066 818.1494 846.2382 866.1350 868.9018 872.0843 884.7306 909.5308 926.5699 934.4022 964.7163 971.5089 973.8926 984.1551 999.6626 1011.1356 1018.7978 1031.0191 1042.7774 1060.8411 1082.4702 1087.2959 1110.2713 1124.8291 1135.7601 1144.2126 1152.3301 1154.5268 1169.1933 1171.4279 1184.7510 1194.1372 1205.0069 1221.0438 1227.7661 1249.4422 1264.0135 1269.5291 1276.9769 1279.0538 1297.8051 1300.5290 1306.8883 1321.9439 1327.6425 1346.8512 1348.7595 1354.0369 1357.5309 1363.7162 1379.0043 1394.7840 1402.4470 1440.9551 1443.2657 1452.6427 1457.0005 1458.5472 1459.6093 1471.5505 1472.8038 1478.1000 1481.7565 1556.0928 1580.9179 1583.0091 1614.5809 1621.6149 2912.3335 2960.2721 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