Gaussian 09 GINC-KIMIK2024 CBGUSER 000066398 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.21279999999985 0 1 AuxInfo=1/0/N:22,14,18,15,19,13,17,10,9,7,12,20,16,21,11,6,5,3,4,8,2,1/CRV:1.2,3.2,12.3,13.3,14.3,21.1/rA:48OO1CCCCCCCCCCCCCC3CC2CC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s1s4;s3;s6s7;s6;s8s9;s5;s4;s13;s11s15;s11;s8;s17;s16;s2s19s20;s18;s3;s5;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s17;s17;s1;s19;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3250.inp" -scrdir="/scratch/" chk=000066398.chk nprocshared=4 mem=7GB #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 000066398 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 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 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 18 19 19 19 20 20 22 8 44 21 4 5 9 23 7 8 14 6 13 24 10 11 25 10 26 27 12 18 12 28 29 30 31 16 17 32 33 34 15 35 36 37 38 39 16 40 41 20 19 42 43 22 21 45 46 21 47 48 1.4215 0.9727 1.2292 1.5456 1.5309 1.5264 1.1018 1.54 1.5589 1.5576 1.5674 1.5419 1.0971 1.5459 1.5526 1.1009 1.5405 1.0961 1.0966 1.5517 1.4763 1.5427 1.095 1.0957 1.0958 1.096 1.5186 1.5361 1.0998 1.0968 1.0968 1.5316 1.0963 1.0979 1.0945 1.0963 1.0928 1.505 1.0967 1.0962 1.3416 1.5186 1.0937 1.0997 1.2004 1.5108 1.0949 1.0954 1.4835 1.0842 1.0648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 8 4 4 4 5 5 9 3 3 3 7 7 8 3 3 3 6 6 13 5 5 5 10 10 11 4 4 4 10 10 26 1 1 1 4 4 12 3 3 3 12 12 28 6 6 6 7 7 30 6 6 6 16 16 17 8 8 8 9 9 33 5 5 5 15 15 35 4 4 4 37 37 38 13 13 13 16 16 40 11 11 15 11 11 11 19 19 42 17 17 17 21 21 45 16 16 21 2 2 19 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 21 21 21 44 5 9 23 9 23 23 7 8 14 8 14 14 6 13 24 13 24 24 10 11 25 11 25 25 10 26 27 26 27 27 4 12 18 12 18 18 12 28 29 28 29 29 7 30 31 30 31 31 16 17 32 17 32 32 9 33 34 33 34 34 15 35 36 35 36 36 37 38 39 38 39 39 16 40 41 40 41 41 15 20 20 19 42 43 42 43 43 21 45 46 45 46 46 21 47 47 19 20 20 107.9735 112.8203 103.5637 108.8701 118.6811 106.2079 106.2835 108.2031 100.4213 113.6111 117.1042 108.2061 109.3182 108.7986 112.0453 109.4729 111.2164 108.6747 106.5553 111.8456 109.0053 107.5747 113.4623 106.4424 108.2606 112.0783 110.8763 110.587 107.1464 109.5846 106.3519 111.5349 110.4306 108.2662 102.9568 113.4912 110.0956 104.7108 111.7311 111.5182 111.1757 110.2307 107.5157 113.3568 109.8803 109.7223 110.1074 107.2172 106.2831 107.3565 116.275 107.7249 111.2548 108.082 105.8394 106.81 111.3638 112.225 109.6885 110.3528 106.4261 111.9469 110.0927 109.674 108.7595 109.4111 106.8169 112.5461 110.622 113.0024 107.1038 106.6489 106.5386 109.3393 110.1865 109.2911 109.4423 111.711 106.8431 114.0125 124.2431 121.5921 112.6073 111.9085 108.0013 110.3597 108.1261 105.485 110.1006 111.6491 109.2956 108.806 108.4997 108.4204 120.2832 122.2035 117.3349 121.87 119.8855 118.1123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A101 A102 A103 A104 8 18 8 18 18 22 18 22 22 48 22 48 2 2 2 2 -1 -1 -2 -2 180.018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9544 179.9965 179.9908 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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 44 44 44 5 5 5 9 9 9 23 23 23 4 4 4 9 9 9 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 8 8 8 14 14 14 3 3 3 7 7 7 14 14 14 3 3 3 7 7 7 8 8 8 3 3 3 13 13 13 24 24 24 3 3 3 6 6 6 24 24 24 5 5 5 11 11 11 25 25 25 5 5 5 10 10 10 25 25 25 4 4 4 26 26 26 27 27 27 1 1 1 4 4 4 18 18 18 3 3 3 28 28 28 29 29 29 6 6 17 17 32 32 6 6 6 16 16 16 32 32 32 5 5 5 35 35 35 36 36 36 13 13 40 40 41 41 11 11 15 15 11 11 11 42 42 42 43 43 43 17 17 45 45 46 46 16 16 47 47 1 1 1 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 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 4 12 18 7 8 14 7 8 14 7 8 14 6 13 24 6 13 24 6 13 24 12 28 29 12 28 29 12 28 29 10 26 27 10 26 27 10 26 27 1 12 18 1 12 18 1 12 18 37 38 39 37 38 39 37 38 39 10 11 25 10 11 25 10 11 25 15 35 36 15 35 36 15 35 36 7 30 31 7 30 31 7 30 31 16 17 32 16 17 32 16 17 32 6 30 31 6 30 31 6 30 31 9 33 34 9 33 34 9 33 34 8 33 34 8 33 34 8 33 34 15 20 15 20 15 20 19 42 43 19 42 43 19 42 43 16 40 41 16 40 41 16 40 41 11 20 11 20 11 20 21 47 21 47 21 45 46 21 45 46 21 45 46 2 20 2 20 2 20 2 19 2 19 -59.5169 -173.3591 66.0398 -61.1143 175.6464 59.0637 169.3065 46.0672 -70.5155 56.5213 -66.718 176.6993 59.6627 -176.951 -58.9652 -178.9905 -55.6041 62.3816 -59.5283 63.858 -178.1563 -32.9523 -153.3958 86.2453 -158.8789 80.6777 -39.6813 81.6981 -38.7454 -159.1044 55.5615 -64.1211 178.1604 168.0323 48.3497 -69.3688 -67.9431 172.3743 54.6558 -159.37 -40.9544 78.0202 83.8257 -157.7587 -38.7841 -39.6333 78.7823 -162.2431 61.7535 -178.4796 -59.1274 -178.0702 -58.3032 61.0489 -49.4956 70.2714 -170.3765 -52.794 -179.0759 63.7482 -176.6745 57.0436 -60.1323 66.3344 -59.9476 -177.1235 -176.1538 62.7421 -54.5129 -54.1389 -175.243 67.502 64.1377 -56.9663 -174.2214 50.4539 -73.2125 170.2768 174.266 50.5997 -65.9111 -66.7715 169.5621 53.0514 -58.9588 175.74 57.2272 175.6944 50.3932 -68.1196 57.781 -67.5202 173.967 -52.3461 71.1959 -173.5878 69.496 -166.962 -51.7457 -175.512 -51.97 63.2463 140.725 20.9834 -98.2156 21.539 -98.2025 142.5985 -99.774 140.4845 21.2854 6.7881 127.604 -115.4549 127.6002 -111.5839 5.3572 -113.2728 7.5431 124.4843 62.1379 -113.4266 -169.6026 14.8328 -53.8122 130.6232 78.1271 -46.8798 -162.5547 -45.1717 -170.1786 74.1466 -162.3354 72.6577 -43.0171 53.0423 -67.2813 175.6044 174.914 54.5904 -62.5239 -68.7496 170.9268 53.8125 -58.6978 116.9979 62.0801 -122.2242 -179.8023 -4.1066 4.4438 179.4591 -170.799 4.2164 55.9455 -65.0241 175.031 -178.206 60.8245 -59.1205 -63.3002 175.7303 55.7853 147.3542 -36.8334 -89.9873 85.825 27.7838 -156.4039 -176.9625 7.1392 7.785 -168.1134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 15315 LenP2D= 49275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.07D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00287 0.00335 0.00452 0.00499 0.00549 0.00653 0.00744 0.00881 0.01186 0.01382 0.01466 0.01702 0.01966 0.02166 0.02414 0.02722 0.02785 0.03102 0.03254 0.03314 0.03386 0.03535 0.03601 0.03823 0.03943 0.04111 0.04212 0.04380 0.04439 0.04552 0.04623 0.04681 0.04859 0.04870 0.05028 0.05171 0.05223 0.05261 0.05286 0.05432 0.05471 0.05547 0.05595 0.05992 0.06018 0.06162 0.06408 0.06705 0.06998 0.07098 0.07230 0.07671 0.07745 0.07895 0.08067 0.08140 0.08192 0.08359 0.08364 0.08625 0.08670 0.08768 0.09357 0.09419 0.10017 0.10616 0.11068 0.11609 0.11875 0.12293 0.13699 0.14121 0.15449 0.15795 0.15917 0.15995 0.16011 0.16192 0.16329 0.17553 0.18317 0.19221 0.19539 0.20296 0.21111 0.22614 0.23133 0.24952 0.25801 0.25971 0.26444 0.26837 0.27073 0.27149 0.27392 0.27903 0.28018 0.28200 0.28569 0.29071 0.29139 0.29231 0.29622 0.30738 0.31098 0.32418 0.33477 0.33555 0.33614 0.33743 0.33870 0.33951 0.34005 0.34050 0.34062 0.34073 0.34100 0.34108 0.34126 0.34144 0.34164 0.34173 0.34185 0.34224 0.34240 0.34330 0.34374 0.34551 0.34658 0.35335 0.36160 0.37805 0.38132 0.52403 0.55816 0.87171 1.04152 RFO step: Lambda=-1.47172607D-07. 1 2 0.00075903 0.00000085 0.00000083 0.00000019 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 2.80193 1.87431 2.39962 2.94854 2.91334 2.93505 2.10459 2.92229 2.99953 2.93123 2.95996 2.92482 2.10279 2.93404 2.97536 2.10317 2.93721 2.09417 2.09604 2.96599 2.79632 2.95645 2.08571 2.09137 2.09535 2.09079 2.88096 2.92704 2.10358 2.08571 2.08243 2.94596 2.09093 2.09628 2.08475 2.08515 2.08451 2.85709 2.09722 2.08797 2.59276 2.91880 2.08674 2.09384 2.33111 2.89487 2.09774 2.08639 2.79346 2.07449 2.03074 1.89684 1.96968 1.81783 1.85539 2.08227 1.85842 1.86690 1.89942 1.73680 1.97613 2.04007 1.92306 1.88399 1.89871 1.95526 1.90273 1.94526 1.88255 1.87749 1.94984 1.90335 1.86833 1.96788 1.88356 1.88710 1.94546 1.90713 1.93547 1.90089 1.90500 1.86797 1.98994 1.86509 1.90033 1.79635 1.96085 1.94767 1.82171 1.95127 1.93174 1.95389 1.93651 1.87005 1.97444 1.90655 1.91468 1.92386 1.88568 1.85474 1.87930 2.03547 1.84038 1.94356 1.87819 1.87869 1.86129 1.86963 1.93609 1.95633 1.96346 1.87556 1.95518 1.91938 1.90921 1.90728 1.90135 1.86937 1.96257 1.91655 1.94769 1.86491 1.87955 1.88923 1.89524 1.89380 1.92623 1.92299 1.94310 1.88201 1.99885 2.13913 2.13978 1.96738 1.93304 1.88601 1.92619 1.88990 1.85698 1.94477 1.92856 1.95169 1.87725 1.89405 1.86412 2.15107 2.10840 2.02239 2.12686 2.12565 2.02934 3.18292 3.14012 3.12666 3.15192 -1.47580 2.83500 0.72894 -1.04638 3.09367 1.09841 2.95304 0.80990 -1.18536 0.98453 -1.15861 3.12931 1.02918 -3.09554 -1.01958 -3.11173 -0.95326 1.12270 -0.99993 1.15854 -3.04868 -0.55991 -2.67535 1.52453 -2.77532 1.39243 -0.69087 1.40032 -0.71512 -2.79842 0.96111 -1.14075 3.08744 2.90945 0.80760 -1.24740 -1.21525 2.96608 0.91108 -2.75695 -0.74383 1.35354 1.48659 -2.78348 -0.68610 -0.69172 1.32139 -2.86442 0.94637 3.02033 -1.16791 3.07802 -1.13121 0.96374 -0.95858 1.11538 -3.07286 -0.94048 -3.12752 1.11797 -3.10490 0.99124 -1.04645 1.12106 -1.06598 -3.10368 -3.08825 1.07030 -0.97815 -0.95613 -3.08076 1.15397 1.10414 -1.02049 -3.06894 0.91430 -1.23560 3.02105 3.06516 0.91527 -1.11127 -1.13501 2.99829 0.97175 -1.01391 3.07073 0.98761 3.09276 0.89422 -1.18891 1.01180 -1.18674 3.01332 -0.92870 1.21160 -3.05183 1.17681 -2.96607 -0.94632 -3.07258 -0.93228 1.08748 2.51970 0.42207 -1.61995 0.41852 -1.67910 2.56206 -1.68790 2.49766 0.45563 0.07867 2.11954 -2.04763 2.19237 -2.04995 0.06607 -2.00255 0.03831 2.15433 1.07640 -1.95596 -2.95491 0.29592 -0.89986 2.35096 1.36562 -0.80212 -2.82975 -0.80043 -2.96817 1.28739 -2.85518 1.26027 -0.76736 0.92993 -1.16028 3.06430 3.06148 0.97127 -1.08733 -1.18471 3.00827 0.94966 -1.02149 2.01082 1.05042 -2.20046 3.13761 -0.11326 0.06747 -3.13166 -2.95612 0.12793 0.95594 -1.13005 3.07915 3.12744 1.04145 -1.03253 -1.12963 3.06757 0.99358 2.60759 -0.58871 -1.55941 1.52747 0.45127 -2.74503 -3.11023 0.08603 0.08629 -3.00064 -0.00005 0.00000 0.00000 0.00005 0.00001 -0.00004 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00002 0.00002 -0.00005 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00004 0.00000 -0.00002 -0.00003 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00013 -0.00006 0.00000 -0.00003 -0.00004 -0.00003 -0.00002 0.00004 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-0.00003 -0.00006 -0.00004 0.00004 0.00004 -0.00010 -0.00003 -0.00004 -0.00001 -0.00006 0.00002 -0.00006 0.00002 -0.00002 -0.00008 -0.00009 -0.00005 -0.00002 -0.00004 -0.00001 -0.00004 -0.00005 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00006 -0.00009 -0.00012 0.00002 -0.00008 -0.00010 -0.00003 -0.00003 0.00025 0.00002 0.00021 -0.00001 0.00013 -0.00012 -0.00025 0.00001 0.00008 0.00026 0.00003 -0.00005 -0.00030 -0.00006 0.00008 -0.00002 -0.00002 -0.00003 0.00005 0.00000 -0.00003 0.00001 -0.00005 0.00002 0.00005 -0.00008 0.00001 0.00003 0.00005 -0.00005 0.00005 0.00011 -0.00013 0.00009 -0.00014 -0.00010 0.00017 0.00006 -0.00021 0.00014 0.00006 -0.00004 -0.00002 0.00010 -0.00007 0.00005 -0.00007 0.00001 -0.00003 0.00005 -0.00001 -0.00010 0.00005 -0.00003 0.00003 0.00013 -0.00024 0.00005 -0.00020 0.00019 0.00005 0.00001 0.00000 -0.00008 0.00002 0.00006 -0.00002 -0.00007 -0.00005 0.00004 0.00010 -0.00003 0.00002 0.00006 0.00000 0.00003 -0.00002 -0.00005 -0.00002 0.00009 -0.00005 -0.00001 -0.00014 0.00005 0.00000 0.00000 0.00007 0.00003 -0.00017 -0.00020 0.00013 0.00003 0.00016 0.00006 -0.00002 -0.00008 0.00010 0.00004 0.00001 -0.00006 0.00023 0.00002 0.00000 0.00041 0.00124 0.00143 0.00125 -0.00005 -0.00013 0.00007 -0.00039 -0.00047 -0.00027 -0.00019 -0.00027 -0.00007 -0.00002 -0.00004 0.00006 0.00040 0.00039 0.00048 0.00005 0.00004 0.00013 0.00086 0.00086 0.00092 0.00055 0.00055 0.00061 0.00083 0.00083 0.00090 -0.00002 -0.00004 -0.00012 0.00011 0.00009 0.00001 -0.00032 -0.00034 -0.00042 0.00019 0.00000 0.00007 0.00011 -0.00008 -0.00001 0.00041 0.00022 0.00029 -0.00305 -0.00301 -0.00299 -0.00289 -0.00285 -0.00283 -0.00310 -0.00306 -0.00304 0.00005 0.00013 0.00008 0.00001 0.00009 0.00004 -0.00003 0.00006 0.00001 -0.00004 -0.00007 0.00000 -0.00007 -0.00011 -0.00004 -0.00009 -0.00012 -0.00005 0.00003 0.00010 0.00014 -0.00004 0.00002 0.00007 0.00001 0.00007 0.00012 0.00005 -0.00004 -0.00001 0.00011 0.00001 0.00005 0.00008 -0.00002 0.00002 -0.00002 -0.00008 -0.00015 -0.00003 -0.00009 -0.00016 0.00003 -0.00003 -0.00010 0.00058 0.00087 0.00092 0.00058 0.00087 0.00093 0.00070 0.00099 0.00104 -0.00089 -0.00121 -0.00115 -0.00107 -0.00139 -0.00133 -0.00108 -0.00140 -0.00134 -0.00020 -0.00043 -0.00014 -0.00037 -0.00009 -0.00032 0.00012 0.00019 0.00012 0.00002 0.00009 0.00003 0.00001 0.00008 0.00001 -0.00008 -0.00009 -0.00008 -0.00006 -0.00007 -0.00006 -0.00004 -0.00005 -0.00004 0.00023 0.00045 0.00025 0.00047 0.00019 0.00041 0.00013 0.00024 -0.00012 -0.00001 0.00055 0.00076 0.00073 0.00051 0.00072 0.00069 0.00060 0.00081 0.00077 -0.00085 -0.00084 -0.00118 -0.00117 -0.00101 -0.00100 0.00053 0.00053 0.00043 0.00042 2.80153 1.87433 2.39961 2.94866 2.91336 2.93497 2.10456 2.92224 2.99961 2.93120 2.96000 2.92478 2.10275 2.93400 2.97531 2.10313 2.93718 2.09410 2.09600 2.96602 2.79636 2.95635 2.08567 2.09133 2.09534 2.09073 2.88098 2.92698 2.10360 2.08569 2.08235 2.94587 2.09088 2.09626 2.08471 2.08514 2.08446 2.85704 2.09718 2.08793 2.59274 2.91877 2.08671 2.09378 2.33102 2.89474 2.09776 2.08632 2.79336 2.07446 2.03072 1.89709 1.96971 1.81803 1.85538 2.08240 1.85830 1.86665 1.89944 1.73687 1.97640 2.04011 1.92300 1.88369 1.89865 1.95534 1.90271 1.94524 1.88252 1.87754 1.94984 1.90332 1.86834 1.96783 1.88358 1.88715 1.94538 1.90713 1.93550 1.90094 1.90496 1.86802 1.99005 1.86496 1.90042 1.79621 1.96075 1.94784 1.82178 1.95106 1.93189 1.95395 1.93647 1.87003 1.97455 1.90649 1.91473 1.92379 1.88569 1.85470 1.87935 2.03546 1.84028 1.94360 1.87816 1.87873 1.86142 1.86939 1.93614 1.95613 1.96365 1.87561 1.95519 1.91937 1.90913 1.90730 1.90142 1.86935 1.96249 1.91650 1.94773 1.86500 1.87952 1.88926 1.89530 1.89380 1.92625 1.92297 1.94305 1.88200 1.99893 2.13907 2.13977 1.96723 1.93308 1.88601 1.92619 1.88998 1.85702 1.94461 1.92836 1.95182 1.87728 1.89421 1.86418 2.15105 2.10832 2.02249 2.12690 2.12566 2.02928 3.18316 3.14014 3.12667 3.15234 -1.47456 2.83643 0.73019 -1.04643 3.09354 1.09848 2.95265 0.80943 -1.18563 0.98433 -1.15889 3.12924 1.02915 -3.09558 -1.01952 -3.11133 -0.95287 1.12318 -0.99987 1.15858 -3.04855 -0.55905 -2.67449 1.52545 -2.77477 1.39298 -0.69026 1.40115 -0.71429 -2.79752 0.96109 -1.14079 3.08732 2.90956 0.80769 -1.24739 -1.21558 2.96574 0.91066 -2.75676 -0.74383 1.35361 1.48670 -2.78356 -0.68612 -0.69132 1.32161 -2.86413 0.94332 3.01732 -1.17091 3.07513 -1.13405 0.96091 -0.96168 1.11232 -3.07591 -0.94043 -3.12739 1.11805 -3.10489 0.99133 -1.04641 1.12104 -1.06592 -3.10367 -3.08829 1.07023 -0.97815 -0.95620 -3.08087 1.15393 1.10405 -1.02061 -3.06900 0.91433 -1.23550 3.02119 3.06512 0.91529 -1.11120 -1.13500 2.99836 0.97186 -1.01386 3.07069 0.98760 3.09287 0.89423 -1.18886 1.01188 -1.18676 3.01334 -0.92872 1.21152 -3.05199 1.17679 -2.96616 -0.94648 -3.07254 -0.93230 1.08738 2.52027 0.42294 -1.61903 0.41910 -1.67823 2.56298 -1.68721 2.49865 0.45668 0.07778 2.11832 -2.04878 2.19131 -2.05134 0.06474 -2.00363 0.03692 2.15299 1.07620 -1.95639 -2.95505 0.29555 -0.89995 2.35065 1.36574 -0.80194 -2.82963 -0.80041 -2.96808 1.28741 -2.85517 1.26034 -0.76735 0.92985 -1.16037 3.06421 3.06142 0.97120 -1.08740 -1.18474 3.00822 0.94962 -1.02126 2.01128 1.05067 -2.19998 3.13780 -0.11285 0.06759 -3.13142 -2.95625 0.12793 0.95650 -1.12929 3.07988 3.12796 1.04217 -1.03184 -1.12903 3.06837 0.99436 2.60675 -0.58954 -1.56059 1.52630 0.45026 -2.74604 -3.10970 0.08656 0.08671 -3.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000015 0.006182 0.000759 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.344197e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 18 19 19 19 20 20 22 8 44 21 4 5 9 23 7 8 14 6 13 24 10 11 25 10 26 27 12 18 12 28 29 30 31 16 17 32 33 34 15 35 36 37 38 39 16 40 41 20 19 42 43 22 21 45 46 21 47 48 1.4827 0.9918 1.2698 1.5603 1.5417 1.5532 1.1137 1.5464 1.5873 1.5511 1.5663 1.5478 1.1127 1.5526 1.5745 1.113 1.5543 1.1082 1.1092 1.5695 1.4797 1.5645 1.1037 1.1067 1.1088 1.1064 1.5245 1.5489 1.1132 1.1037 1.102 1.5589 1.1065 1.1093 1.1032 1.1034 1.1031 1.5119 1.1098 1.1049 1.372 1.5446 1.1043 1.108 1.2336 1.5319 1.1101 1.1041 1.4782 1.0978 1.0746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 8 4 4 4 5 5 9 3 3 3 7 7 8 3 3 3 6 6 13 5 5 5 10 10 11 4 4 4 10 10 26 1 1 1 4 4 12 3 3 3 12 12 28 6 6 6 7 7 30 6 6 6 16 16 17 8 8 8 9 9 33 5 5 5 15 15 35 4 4 4 37 37 38 13 13 13 16 16 40 11 11 15 11 11 11 19 19 42 17 17 17 21 21 45 16 16 21 2 2 19 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 21 21 21 44 5 9 23 9 23 23 7 8 14 8 14 14 6 13 24 13 24 24 10 11 25 11 25 25 10 26 27 26 27 27 4 12 18 12 18 18 12 28 29 28 29 29 7 30 31 30 31 31 16 17 32 17 32 32 9 33 34 33 34 34 15 35 36 35 36 36 37 38 39 38 39 39 16 40 41 40 41 41 15 20 20 19 42 43 42 43 43 21 45 46 45 46 46 21 47 47 19 20 20 108.6811 112.8546 104.1537 106.3061 119.3054 106.4797 106.9655 108.8288 99.5112 113.2241 116.8876 110.1831 107.9447 108.7882 112.0281 109.0186 111.4549 107.8624 107.5725 111.7174 109.0541 107.0475 112.7514 107.92 108.1229 111.4666 109.2703 110.8945 108.913 109.1487 107.0269 114.0151 106.8617 108.8809 102.9232 112.3485 111.5932 104.3766 111.7997 110.6807 111.9495 110.9537 107.146 113.1273 109.2375 109.7028 110.2288 108.0417 106.2686 107.6762 116.6237 105.4461 111.3577 107.6125 107.6411 106.6442 107.1217 110.9297 112.0895 112.4981 107.4617 112.0235 109.9722 109.3897 109.2792 108.9395 107.1068 112.4469 109.8102 111.5942 106.8513 107.6903 108.245 108.589 108.5069 110.3646 110.1793 111.3312 107.8313 114.5255 122.5629 122.6003 112.7224 110.7548 108.0604 110.3627 108.2834 106.3972 111.4274 110.4983 111.8238 107.5586 108.5213 106.8062 123.2472 120.8026 115.8745 121.8599 121.7909 116.2723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A101 A102 A103 8 18 8 18 22 18 22 48 22 2 2 2 -1 -1 -2 182.3681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9156 179.1445 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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 44 44 44 5 5 5 9 9 9 23 23 23 4 4 4 9 9 9 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 8 8 8 14 14 14 3 3 3 7 7 7 14 14 14 3 3 3 7 7 7 8 8 8 3 3 3 13 13 13 24 24 24 3 3 3 6 6 6 24 24 24 5 5 5 11 11 11 25 25 25 5 5 5 10 10 10 25 25 25 4 4 4 26 26 26 27 27 27 1 1 1 4 4 4 18 18 18 3 3 3 28 28 28 29 29 29 6 6 17 17 32 32 6 6 6 16 16 16 32 32 32 5 5 5 35 35 35 36 36 36 13 13 40 40 41 41 11 11 15 15 11 11 11 42 42 42 43 43 43 17 17 45 45 46 46 16 16 47 1 1 1 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 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 4 12 18 7 8 14 7 8 14 7 8 14 6 13 24 6 13 24 6 13 24 12 28 29 12 28 29 12 28 29 10 26 27 10 26 27 10 26 27 1 12 18 1 12 18 1 12 18 37 38 39 37 38 39 37 38 39 10 11 25 10 11 25 10 11 25 15 35 36 15 35 36 15 35 36 7 30 31 7 30 31 7 30 31 16 17 32 16 17 32 16 17 32 6 30 31 6 30 31 6 30 31 9 33 34 9 33 34 9 33 34 8 33 34 8 33 34 8 33 34 15 20 15 20 15 20 19 42 43 19 42 43 19 42 43 16 40 41 16 40 41 16 40 41 11 20 11 20 11 20 21 47 21 47 21 45 46 21 45 46 21 45 46 2 20 2 20 2 20 2 19 2 -84.5571 162.4337 41.7649 -59.9531 177.2542 62.9343 169.1967 46.404 -67.9159 56.4092 -66.3836 179.2965 58.9674 -177.3615 -58.4175 -178.2891 -54.618 64.3259 -57.2915 66.3796 -174.6765 -32.0806 -153.2863 87.3493 -159.014 79.7803 -39.5842 80.2325 -40.9732 -160.3377 55.0674 -65.3601 176.8973 166.6994 46.272 -71.4707 -69.6289 169.9437 52.2011 -157.9615 -42.6185 77.5521 85.1755 -159.4815 -39.3109 -39.6329 75.7102 -164.1193 54.2228 173.052 -66.9166 176.3574 -64.8133 55.218 -54.9228 63.9065 -176.0621 -53.8855 -179.1939 64.0548 -177.8975 56.7941 -59.9572 64.2321 -61.0762 -177.8275 -176.9437 61.3238 -56.044 -54.782 -176.5146 66.1176 63.2628 -58.4698 -175.8376 52.3853 -70.7945 173.0934 175.621 52.4412 -63.6709 -65.0311 171.7891 55.677 -58.0929 175.94 56.5856 177.2022 51.2351 -68.1192 57.972 -67.9951 172.6505 -53.2106 69.4196 -174.8572 67.4265 -169.9433 -54.2201 -176.0456 -53.4154 62.3077 144.3679 24.1829 -92.8165 23.9795 -96.2055 146.7951 -96.7098 143.1052 26.1058 4.5076 121.4404 -117.3207 125.6138 -117.4533 3.7855 -114.7376 2.1953 123.4341 61.673 -112.0683 -169.3038 16.9549 -51.5583 134.7003 78.2441 -45.9584 -162.1327 -45.8615 -170.0639 73.7618 -163.5896 72.2079 -43.9664 53.281 -66.4792 175.5713 175.4101 55.6499 -62.2996 -67.8787 172.3611 54.4116 -58.5269 115.2118 60.1844 -126.0769 179.772 -6.4892 3.8655 -179.431 -169.3734 7.3301 54.7714 -64.7471 176.4224 179.1893 59.6708 -59.1597 -64.7228 175.7587 56.9282 149.4042 -33.7303 -89.3479 87.5176 25.8556 -157.2789 -178.203 4.9292 4.9438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:22,14,18,15,19,13,17,10,9,7,12,20,16,21,11,6,5,3,4,8,2,1/CRV:1.2,3.2,12.3,13.3,14.3,21.1/rA:48OO1CCCCCCCCCCCCCC3CC2CC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s1s4;s3;s6s7;s6;s8s9;s5;s4;s13;s11s15;s11;s8;s17;s16;s2s19s20;s18;s3;s5;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s17;s17;s1;s19;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.375039 0.000000 3.659500 7.219048 0.000000 2.465273 8.018627 1.545582 0.000000 4.948946 6.107803 1.530922 2.562800 0.000000 5.443095 5.093220 2.519290 3.006873 1.567369 0.000000 3.313479 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1.771399 0.000000 0.991842 10.609529 4.263274 2.951504 5.524605 5.760203 3.357521 2.030831 4.479847 4.853951 7.223872 3.304243 6.814271 3.346260 8.095934 8.173738 7.959357 2.464892 8.599000 9.194520 9.502723 3.295544 4.440363 5.694297 5.934242 3.534992 2.999823 5.318557 5.016851 5.114514 5.403786 7.302002 3.388501 3.744208 6.984529 6.930742 3.739878 2.847958 4.329603 8.275481 8.986354 7.454741 8.861106 0.000000 8.012965 2.948557 5.318845 5.726799 4.527967 3.113206 4.704706 6.885711 6.788366 3.654323 2.874676 7.630502 4.829352 6.641171 4.633499 3.276292 2.195167 6.644220 1.110076 3.018548 2.145929 6.736456 4.934938 5.207264 2.570433 4.427911 5.385282 6.993419 7.279485 4.387252 3.101809 3.913745 8.468654 8.169421 5.934579 4.580500 7.455805 7.231020 6.235086 5.339453 5.205627 2.537063 3.093923 7.929121 0.000000 9.431997 2.596972 6.792268 7.107788 5.785793 4.354835 6.021802 8.401836 8.263423 4.742838 3.540345 9.165501 6.045106 7.782026 5.451009 3.943295 2.207385 8.282234 1.104072 3.442246 2.154114 8.426500 6.564593 6.235769 4.129383 5.919374 6.542161 8.523425 8.611416 5.170359 4.055950 4.334960 9.921011 9.791156 7.135044 5.970657 8.625143 8.315343 7.185864 5.962275 5.965144 2.550763 2.506494 9.321335 1.777632 0.000000 9.666670 2.629379 6.016518 7.167932 4.781404 4.419832 6.939169 8.313056 6.936184 5.847445 3.542805 8.319936 3.857130 7.837795 2.772131 2.151775 3.954184 8.371594 3.534743 1.097770 2.192403 8.668120 5.849237 5.296280 4.189186 6.897750 7.908757 6.729848 7.105312 6.273611 5.985086 4.209005 9.091788 8.785765 4.634756 3.689374 8.201502 8.788613 7.314146 3.561360 2.435998 5.028945 4.080287 9.967791 3.937722 4.321638 0.000000 4.463108 9.371512 4.853752 4.655245 6.088317 6.041819 4.572129 3.787119 5.276907 5.807899 7.539550 4.606036 6.769023 6.070624 8.099618 7.996466 8.122198 2.308161 7.999238 8.505378 8.606562 1.074622 4.035642 6.919350 5.434420 3.670685 4.915276 5.374910 6.343534 6.719730 6.014110 8.174391 5.493319 4.264514 7.138856 6.208902 6.500378 6.219829 6.837922 8.787303 8.667122 7.908473 9.215363 4.189154 6.996099 8.695488 9.052686 0.000000 0.6005555 0.1561786 0.1481828 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= 262 262 262 262 263 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 15248 LenP2D= 48982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.63D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 262 262 263 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -926.354378534593 -926.528589645658 -0.174211111065 -926.737048508031 -0.208458862373 -923.872280223350 2.864768284681 -926.510425453340 -2.638145229990 -926.819835829484 -0.309410376144 -926.833805224365 -0.013969394881 -926.834483564433 -0.000678340068 -926.834803790752 -0.000320226319 -926.834812148928 -0.000008358176 -926.835324667847 -0.000512518919 -926.835323281955 0.000001385891 -926.835325995913 -0.000002713957 -926.835326598179 -0.000000602266 -926.835326758663 -0.000000160484 -926.835326769793 -0.000000011130 -926.835326770297 -0.000000000505 -926.835326770322 -0.000000000025 -926.835326770393 -0.000000000071 -926.835326770 19 9.232336594409e+02 -5.946552545652e+03 2.201360553819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06332452e+00 2.36980993e-01 -8.48156139e-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 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 1 1 0.031342681 0.007739891 -0.014547151 -0.050081407 -0.013903479 0.029152403 -0.006518955 0.003617377 -0.005810172 -0.016027259 -0.004602576 -0.003998508 -0.003905081 -0.003694351 0.007652325 0.007750897 0.003110395 -0.003966502 0.000053308 0.000943415 0.002706401 -0.010157704 0.003682354 0.011673051 -0.000495641 0.007534707 0.003020306 0.000019442 0.002009463 -0.001628913 -0.005312582 -0.004013532 0.001359989 0.007930608 0.009248311 0.003257598 0.006425811 -0.001878962 -0.002745938 0.002779424 0.001937306 0.005752244 -0.005852480 0.000549318 0.001160111 0.019106329 0.015111552 -0.013308227 0.003098410 0.001657137 -0.005068349 -0.007224014 0.033005473 -0.048563758 -0.003547150 -0.001592046 -0.006401206 -0.009809997 -0.020864692 0.002782205 0.029293486 0.018504036 -0.009852472 -0.000060366 -0.032997478 0.049916646 0.000346812 -0.007064631 0.004479670 0.000916019 0.001505226 -0.009127355 -0.001169070 -0.000062493 0.007876508 0.002902520 -0.000959624 0.008483099 0.002902643 -0.006447678 -0.005886339 -0.002006601 0.004356994 0.003747361 -0.002383661 0.004535621 -0.005107563 -0.000846708 0.002303748 -0.007892730 -0.004413761 -0.005452751 0.000143677 0.004560141 0.005803634 -0.005414128 0.005244095 -0.003936370 -0.004861170 0.003203551 -0.003012905 0.002902531 0.004784905 0.005199488 0.000075049 -0.000637737 -0.002571728 0.006717140 0.004567465 0.004224088 0.000562531 0.003722542 -0.003440734 -0.001591967 -0.007371927 -0.000029820 -0.000213481 0.002741205 0.003536872 -0.007746411 -0.004875271 0.002782169 0.003376448 0.005584749 -0.003959995 -0.003152612 -0.004253235 0.001932590 -0.003357356 0.000431333 -0.016434987 -0.005236398 0.005292390 -0.003336008 0.005464014 -0.003629002 -0.005624970 0.003586087 -0.005071228 0.004633824 0.004033954 0.000650071 -0.003583177 0.005597357 0.050081407 0.011041481 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -926.852566184653 -926.852587754232 -0.000021569580 -926.852586039370 0.000001714863 -926.852588355498 -0.000002316128 -926.852588410720 -0.000000055222 -926.852588425445 -0.000000014725 -926.852588426471 -0.000000001026 -926.852588426521 -0.000000000050 -926.852588426519 0.000000000002 -926.852588427 9 9.219652489957e+02 -5.904638557112e+03 2.181232240346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.769083 -18.737138 -9.984941 -9.973694 -9.931205 -9.921570 -9.917927 -9.917731 -9.915823 -9.913150 -9.909313 -9.908411 -9.904806 -9.903129 -9.902911 -9.901274 -9.900721 -9.900271 -9.899222 -9.897837 -9.897364 -9.883388 -0.938044 -0.928845 -0.799152 -0.779645 -0.733969 -0.725002 -0.698820 -0.695068 -0.672518 -0.658577 -0.647017 -0.625282 -0.613546 -0.579674 -0.561641 -0.544603 -0.529281 -0.515581 -0.509330 -0.497694 -0.482316 -0.463795 -0.453122 -0.443600 -0.434259 -0.421376 -0.414310 -0.407010 -0.402873 -0.391077 -0.386985 -0.378999 -0.369137 -0.361943 -0.355055 -0.348488 -0.346513 -0.341998 -0.341389 -0.336894 -0.322942 -0.320130 -0.318706 -0.312422 -0.310332 -0.303947 -0.298717 -0.294951 -0.290971 -0.283297 -0.280880 -0.274757 -0.272007 -0.252578 -0.251159 -0.246071 -0.227606 -0.220052 -0.184577 -0.083159 -0.023424 -0.004827 0.018592 0.044911 0.065694 0.070246 0.076670 0.080529 0.084989 0.091749 0.097171 0.101721 0.103609 0.105736 0.113276 0.114838 0.121191 0.125704 0.129542 0.133263 0.138734 0.142625 0.143977 0.148031 0.151551 0.156520 0.160579 0.163375 0.164082 0.168871 0.178437 0.182270 0.184020 0.187064 0.189389 0.193608 0.199027 0.207926 0.210283 0.214691 0.218905 0.221696 0.224342 0.226888 0.235350 0.236362 0.250551 0.254619 0.257720 0.269508 0.276683 0.281908 0.282409 0.296100 0.300980 0.303494 0.307609 0.312601 0.316399 0.319513 0.329803 0.332613 0.337317 0.347223 0.351917 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-1.21342 0.17402 -0.02193 -0.18482 0.54382 0.01904 -0.31896 -0.01530 0.05984 -0.04135 -0.06363 -0.06057 0.05141 0.05037 0.00488 0.00014 0.03229 0.00145 0.09689 -0.04937 -0.03775 0.00669 -0.00443 -0.08025 -0.09297 -0.02963 0.06804 -0.04667 -0.10787 0.00017 0.01710 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 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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|47 H 1S|2S|48 H 1S|2S 1.13239 0.85933 0.94862 0.92590 1.13775 1.03923 1.24929 0.40913 0.25991 0.48155 1.13255 0.85914 0.97673 0.86628 1.01928 1.33214 1.00930 0.26919 0.44730 0.32287 1.17432 0.81391 0.71572 0.62546 0.86820 0.86047 0.88979 0.04744 0.05981 0.12221 1.17439 0.81384 0.71909 0.54259 0.84005 0.86918 0.85376 -0.07737 -0.02810 -0.05783 1.17431 0.81395 0.71796 0.60703 0.86624 0.85933 0.89353 0.03544 0.04694 0.09823 1.17436 0.81398 0.72087 0.58080 0.84125 0.86328 0.89507 0.01978 0.05102 0.13679 1.17428 0.81408 0.71760 0.67872 0.85933 0.88062 0.92242 0.12646 0.13564 0.21995 1.17450 0.81368 0.73922 0.58860 0.80563 0.88620 0.81220 0.00407 0.08988 0.03479 1.17428 0.81419 0.71966 0.64900 0.84398 0.89110 0.92479 0.08843 0.15900 0.26699 1.17428 0.81414 0.71977 0.65839 0.86462 0.89829 0.89565 0.10566 0.19417 0.18696 1.17430 0.81392 0.71670 0.66980 0.86627 0.87349 0.88935 0.07664 0.02269 0.12468 1.17430 0.81412 0.72248 0.65499 0.88990 0.82007 0.94356 0.14085 0.08712 0.26467 1.17430 0.81415 0.72169 0.65745 0.85221 0.90628 0.89661 0.07155 0.21006 0.18515 1.17421 0.81423 0.72095 0.72318 0.92626 0.92195 0.86918 0.22069 0.25875 0.16990 1.17425 0.81413 0.71963 0.70557 0.87647 0.88372 0.92028 0.15925 0.13110 0.24836 1.17453 0.81381 0.76225 0.40050 0.84517 0.88471 0.79671 -0.05172 -0.15303 -0.01048 1.17426 0.81420 0.71804 0.67714 0.89966 0.88758 0.87956 0.16074 0.14870 0.13594 1.17456 0.81375 0.76316 0.24301 0.79335 0.84110 0.90739 0.18593 0.09617 -0.02699 1.17425 0.81416 0.72378 0.65227 0.91290 0.89478 0.87561 0.20821 0.17067 0.11362 1.17438 0.81395 0.74574 0.60852 0.87101 0.90149 0.85016 0.16377 0.20469 0.21936 1.17465 0.81389 0.79338 0.35165 0.79484 0.91992 0.74026 0.07529 0.04875 0.11075 1.17452 0.81403 0.74211 0.57542 0.78411 0.84978 0.92141 0.25227 0.23111 0.19588 0.51525 0.23911 0.51645 0.25933 0.51523 0.24387 0.51235 0.25826 0.51403 0.28523 0.51660 0.26248 0.51535 0.26053 0.51532 0.26815 0.51615 0.27579 0.51310 0.26435 0.51083 0.23690 0.51436 0.25044 0.51595 0.25625 0.51322 0.26086 0.51382 0.25243 0.50908 0.25482 0.51422 0.27119 0.51032 0.27269 0.51364 0.25613 0.51603 0.26751 0.51330 0.26696 0.48693 0.17207 0.50802 0.26007 0.50922 0.24542 0.51090 0.23308 0.49882 0.21299 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 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 H H -0.443102 -0.234780 -0.177329 0.350409 -0.112958 -0.097194 -0.529098 0.051225 -0.531413 -0.511931 -0.227853 -0.512064 -0.489453 -0.799283 -0.632750 0.537549 -0.495816 0.208577 -0.540258 -0.553064 0.176625 -0.540642 0.245643 0.224221 0.240900 0.229391 0.200744 0.220915 0.224110 0.216528 0.208066 0.222548 0.252276 0.235201 0.227796 0.225920 0.233752 0.236101 0.214590 0.216990 0.230232 0.216460 0.219733 0.341001 0.231907 0.245366 0.256022 0.288186 0.00000 1.37080021e+00 2.01387082e-01 -7.58263155e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4842 0.5119 -1.9273 4.0145 -177.4265 -122.5267 -131.1115 -9.8248 15.7719 1.5459 -33.7382 21.1615 12.5767 -9.8248 15.7719 1.5459 159.1000 -8.7729 23.7883 15.4191 17.0752 -62.9907 25.2077 -9.6627 8.3725 -21.0314 -9436.7041 -1545.3868 -1033.3961 -337.9551 533.4514 -76.4373 -15.2364 137.3189 -58.0750 -1405.3242 -1536.0370 -398.9097 99.8018 27.9975 -86.7316 0 -926.8525884 5.869E-9 2.83E-5 -25.0835613,15.7330784,9.3504829,-7.3044657,11.7259955,1.1493125 C01 [X(C20H26O2)] 1.3708002 0.2013871 -0.7582632 @ -0.000046394 0.000023656 0.000045991 -0.000005332 -0.000006327 -0.000012380 0.000001309 0.000066286 0.000032423 0.000001785 -0.000003809 -0.000042893 -0.000009964 0.000041267 0.000015370 -0.000000336 -0.000038372 0.000017035 0.000004305 -0.000013007 -0.000001416 0.000075744 -0.000059330 0.000033376 0.000038773 -0.000046638 -0.000007063 -0.000020742 0.000011093 0.000026684 -0.000069426 -0.000011830 -0.000000901 -0.000058438 0.000057285 0.000003644 0.000012334 0.000004773 0.000004858 0.000021085 -0.000034568 0.000008497 -0.000040989 -0.000005132 -0.000014719 0.000058710 0.000034858 -0.000005793 0.000021898 0.000002401 -0.000010760 -0.000012610 -0.000070229 0.000045890 -0.000077789 0.000011472 0.000030722 -0.000073545 -0.000031930 0.000053708 0.000078284 -0.000009317 -0.000038421 0.000005247 0.000032388 -0.000112254 0.000001154 0.000023584 -0.000004971 -0.000003358 -0.000009357 0.000024007 0.000000655 0.000003687 -0.000027684 -0.000000817 0.000008425 -0.000032047 -0.000013646 0.000017583 0.000006541 -0.000016650 -0.000019228 -0.000008043 0.000006193 0.000003223 0.000030645 0.000001549 0.000003906 0.000003381 0.000019208 0.000021698 -0.000015325 0.000014283 -0.000002738 0.000005772 -0.000019760 -0.000011518 -0.000001197 0.000002200 -0.000006167 -0.000031732 -0.000014783 -0.000022609 0.000007054 0.000007107 -0.000001300 -0.000010771 -0.000022357 -0.000003374 0.000003249 -0.000001720 0.000008991 0.000005501 0.000023669 -0.000001786 0.000000904 0.000004346 -0.000006608 0.000034376 0.000013744 -0.000014294 -0.000003686 -0.000015055 0.000013012 -0.000003958 0.000020890 0.000003359 0.000011971 0.000010589 -0.000003273 -0.000033175 0.000017519 0.000008832 -0.000013078 0.000026758 0.000020456 0.000010124 0.000027869 -0.000008630 -0.000016408 0.000006503 0.000019136 -0.000013049 272.21279999999985 AuxInfo=1/0/N:22,14,18,15,19,13,17,10,9,7,12,20,16,21,11,6,5,3,4,8,2,1/CRV:1.2,3.2,12.3,13.3,14.3,21.1/rA:48OO1CCCCCCCCCCCCCC3CC2CC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s1s4;s3;s6s7;s6;s8s9;s5;s4;s13;s11s15;s11;s8;s17;s16;s2s19s20;s18;s3;s5;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s17;s17;s1;s19;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000066398 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:22,14,18,15,19,13,17,10,9,7,12,20,16,21,11,6,5,3,4,8,2,1/CRV:1.2,3.2,12.3,13.3,14.3,21.1/rA:48OO1CCCCCCCCCCCCCC3CC2CC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s1s4;s3;s6s7;s6;s8s9;s5;s4;s13;s11s15;s11;s8;s17;s16;s2s19s20;s18;s3;s5;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s17;s17;s1;s19;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11741.inp" -scrdir="/scratch/" chk=000066398-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 000066398 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 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 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 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 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 (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| 0.000153 0.000045 0.030875 0.006639 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.233129e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1874.5885195646 272 632 272 81 81 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 48 48 48 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 0 0 272.21279999999985 AuxInfo=1/0/N:22,14,18,15,19,13,17,10,9,7,12,20,16,21,11,6,5,3,4,8,2,1/CRV:1.2,3.2,12.3,13.3,14.3,21.1/rA:48OO1CCCCCCCCCCCCCC3CC2CC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s1s4;s3;s6s7;s6;s8s9;s5;s4;s13;s11s15;s11;s8;s17;s16;s2s19s20;s18;s3;s5;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s17;s17;s1;s19;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.548763 0.000000 3.749863 7.298051 0.000000 2.575567 8.105473 1.560297 0.000000 5.069216 6.192851 1.541673 2.584536 0.000000 5.563689 5.184511 2.526987 3.016929 1.566345 0.000000 3.431455 7.376523 2.526535 1.546411 3.023919 2.592727 0.000000 1.482716 9.284436 2.402596 1.587282 3.843784 4.416208 2.670392 0.000000 3.702579 8.538205 1.553161 2.456012 2.670782 3.990492 3.832802 2.513502 0.000000 4.848261 6.195905 2.947024 2.562514 2.581447 1.552626 1.554303 4.013526 4.425966 0.000000 7.018088 4.273024 3.915247 4.459932 2.557870 1.574494 3.996792 5.930004 5.223294 2.603939 0.000000 2.451924 9.691821 2.463041 2.469256 3.895906 4.940133 3.892539 1.569532 1.564484 4.946100 6.341871 0.000000 6.284305 5.781844 2.561675 3.961095 1.547750 2.573412 4.460620 4.951598 3.154482 3.954262 2.990919 4.637539 0.000000 2.838137 8.905772 2.597943 1.551141 3.143923 3.731193 2.540203 2.538236 3.032683 3.125765 4.850793 3.039983 4.543864 0.000000 7.615430 4.929892 3.950047 5.160442 2.575921 3.016985 5.398974 6.345942 4.639825 4.476900 2.554143 6.125623 1.558934 5.537811 0.000000 7.864163 3.655672 4.335881 5.301349 2.919708 2.502187 5.094307 6.618633 5.413015 3.908064 1.524539 6.744330 2.493758 5.803223 1.511906 0.000000 7.923171 3.681468 5.179781 5.470119 3.990908 2.657810 4.612767 6.933216 6.601906 3.117088 1.548923 7.578269 4.469630 5.885745 3.905169 2.538380 0.000000 2.410000 9.096884 3.021674 2.548591 4.448682 4.734733 2.995472 1.479749 3.344665 4.398787 6.309029 2.522405 5.391264 3.852451 6.803549 6.911341 7.154698 0.000000 8.626969 2.452088 5.780780 6.224029 4.737719 3.364908 5.273933 7.523013 7.220807 3.988630 2.575469 8.187179 4.944944 6.935142 4.409430 2.919312 1.544561 7.453899 0.000000 8.952187 2.403211 5.421922 6.416214 4.137635 3.522018 6.047990 7.655391 6.514667 4.865013 2.541320 7.824544 3.539248 7.064860 2.530529 1.372030 2.866954 7.744932 2.556678 0.000000 9.411018 1.269824 6.156620 6.926597 4.994943 3.960268 6.235753 8.172258 7.431478 5.002259 3.004618 8.587202 4.714681 7.663691 3.902344 2.508299 2.541881 8.101076 1.531897 1.478236 0.000000 3.465894 9.173531 3.940724 3.643734 5.264318 5.349961 3.742735 2.712670 4.334651 5.069042 6.898444 3.604346 6.060161 5.027023 7.437613 7.423370 7.599598 1.233570 7.663794 8.079988 8.296208 0.000000 4.074432 6.949812 1.113701 2.156535 2.142710 2.684656 2.679639 2.609962 2.159192 3.203972 4.144247 2.832154 2.813459 3.520661 4.217668 4.431940 5.262361 2.628953 5.567868 5.298197 5.906391 3.257523 0.000000 5.173857 6.782531 2.175555 2.809137 1.112749 2.181945 3.384784 4.168147 2.967503 2.834652 2.770629 4.144531 2.161871 2.767794 2.815465 3.293524 4.208914 5.060320 5.240723 4.638098 5.544978 6.016220 3.068208 0.000000 5.809929 4.745950 2.758904 3.405637 2.171227 1.112951 2.857353 4.546444 4.219540 2.170870 2.192679 5.106680 2.778113 4.456663 3.331903 2.698261 2.962397 4.515930 3.127030 3.361966 3.637877 4.894675 2.443775 3.081667 0.000000 3.731574 7.162526 2.796921 2.179586 3.446206 2.890641 1.108186 2.822747 4.099960 2.181867 4.354058 4.088176 4.670253 3.493210 5.676840 5.287583 4.857449 2.564348 5.194424 6.053891 6.123539 2.987207 2.483211 4.080335 2.710341 0.000000 3.310492 8.167236 3.505951 2.201168 4.022760 3.537284 1.109178 3.036492 4.646606 2.185669 4.782593 4.433051 5.510251 2.735054 6.384655 6.019312 5.195006 3.402075 5.926702 6.967223 7.040062 4.116647 3.719288 4.197622 3.862322 1.782752 0.000000 4.568226 8.478828 2.214429 3.406760 3.123168 4.452151 4.636468 3.315197 1.103710 5.147381 5.600159 2.226354 3.085365 4.124383 4.603521 5.502694 7.005752 3.795803 7.450661 6.468538 7.462888 4.567129 2.402393 3.600445 4.483434 4.710982 5.535860 0.000000 4.161699 8.880203 2.202543 2.936704 2.831305 4.304044 4.361486 3.230702 1.106708 4.749446 5.317825 2.216027 3.252154 2.949312 4.553401 5.496552 6.770508 4.304504 7.564626 6.703761 7.733059 5.369665 3.071201 2.721313 4.759529 4.844396 5.096365 1.778534 0.000000 5.050984 6.725288 3.437259 2.892928 2.906719 2.185079 2.199351 4.428332 4.746532 1.108812 2.781390 5.274132 4.319802 2.864048 4.672893 4.198328 3.291039 5.094232 4.484382 5.280054 5.495521 5.905021 3.973951 2.716337 3.085665 3.099226 2.485544 5.580993 4.828843 0.000000 5.569934 5.849053 3.920079 3.501339 3.533856 2.189305 2.169141 4.810608 5.438002 1.106397 2.876729 5.885018 4.752606 4.118743 5.097305 4.229816 2.810332 4.956320 3.491796 4.941526 4.745787 5.423845 3.963332 3.857681 2.471164 2.450795 2.508245 6.097401 5.830181 1.772264 0.000000 7.027699 5.145210 4.115960 4.527245 2.696114 2.156793 4.248595 6.070897 5.274410 2.857303 1.113167 6.400872 3.249861 4.550319 2.719906 2.142510 2.164107 6.689152 3.495611 3.308754 3.904734 7.430903 4.611433 2.437698 3.071972 4.845450 4.918003 5.768738 5.147473 2.595228 3.306543 0.000000 2.408079 10.536936 3.241721 2.986451 4.515779 5.625193 4.471779 2.168319 2.228112 5.503187 6.943840 1.103712 5.309996 3.004597 6.719057 7.415596 8.200311 3.357963 8.953546 8.581774 9.389474 4.479474 3.821080 4.508342 5.950326 4.852712 4.834039 2.963330 2.375664 5.632934 6.484679 6.841101 0.000000 2.990669 10.164608 3.214285 3.389904 4.678617 5.694368 4.668183 2.216635 2.231897 5.789542 7.125456 1.101975 5.204466 4.122509 6.747671 7.397087 8.348527 2.588033 8.808142 8.374588 9.131180 3.396364 3.262445 5.068543 5.683122 4.641130 5.218174 2.399666 2.989619 6.235069 6.658991 7.288587 1.778329 0.000000 6.323531 6.769253 2.822599 4.257878 2.188536 3.532148 5.074888 5.046312 2.830159 4.762864 3.977757 4.393284 1.106471 4.663445 2.189426 3.452254 5.496514 5.628123 6.037708 4.477222 5.743201 6.379506 3.231592 2.483540 3.799787 5.346825 6.085578 2.605982 2.701309 5.015025 5.663963 4.034767 4.945923 4.908747 0.000000 6.465466 5.487302 2.772739 4.248785 2.183137 2.860040 4.627050 5.032109 3.391235 4.269531 3.436225 4.762083 1.109303 5.139409 2.187100 2.790447 4.737644 5.168018 4.874711 3.483843 4.545413 5.634438 2.570621 3.083164 2.610177 4.569377 5.729210 3.072719 3.789475 4.869044 4.932759 3.980887 5.599133 5.132757 1.782393 0.000000 2.989012 9.535951 2.842890 2.220333 3.471091 4.419236 3.518499 2.758409 2.688239 4.090132 5.477385 2.682252 4.635509 1.103202 5.699748 6.231124 6.666344 4.204951 7.719688 7.534235 8.296335 5.430417 3.852367 2.989063 5.130524 4.364576 3.785256 3.766056 2.315048 3.822249 5.134021 5.102009 2.349353 3.767462 4.489028 5.288572 0.000000 2.527394 9.667599 3.541509 2.187162 4.169734 4.530817 2.819014 2.794107 3.942330 3.602837 5.642773 3.573669 5.614918 1.103415 6.578954 6.729185 6.495347 4.056513 7.558639 7.959502 8.433150 5.195297 4.329174 3.809409 5.216464 3.765854 2.563377 5.038687 3.911029 3.265414 4.427754 5.332250 3.376855 4.586158 5.763200 6.163886 1.772100 0.000000 3.913826 8.363555 2.927773 2.209577 2.895063 3.330970 2.768314 3.522244 3.590546 2.764836 4.159040 3.964069 4.305498 1.103075 5.020769 5.201716 5.163831 4.720244 6.366920 6.500067 7.099344 5.833203 3.898500 2.246370 4.254728 3.823974 3.001149 4.615891 3.338688 2.184733 3.756786 3.681547 3.968131 5.052741 4.524688 5.051907 1.781405 1.787857 0.000000 7.744055 5.655360 4.285756 5.337937 2.858153 3.438853 5.677408 6.601609 4.849480 4.698525 2.821477 6.327170 2.181804 5.397262 1.109801 2.162208 4.177086 7.269624 4.981912 3.282820 4.597616 8.035919 4.797584 2.645221 4.034864 6.145673 6.568459 4.957532 4.514931 4.631702 5.396391 2.525739 6.755107 7.057602 2.478018 3.091269 5.474359 6.423928 4.744482 0.000000 8.473984 4.944566 4.754596 6.089033 3.530572 4.006908 6.379267 7.151093 5.259333 5.514176 3.510482 6.788467 2.202252 6.527480 1.104907 2.173018 4.702986 7.521275 4.962261 2.658931 4.130858 8.074774 4.898399 3.831130 4.128741 6.557995 7.399955 5.008691 5.183791 5.766614 6.085363 3.743700 7.409823 7.291980 2.547226 2.492971 6.602672 7.591030 6.066433 1.789821 0.000000 7.524406 4.560684 5.259752 5.228722 4.270969 2.833191 4.166811 6.689343 6.740086 2.694035 2.197901 7.525197 5.068775 5.578756 4.737868 3.492530 1.104253 6.920018 2.189065 3.934003 3.499975 7.373807 5.376796 4.418182 3.215510 4.475041 4.544711 7.279398 6.935640 2.778639 2.132616 2.590281 8.096295 8.337172 6.069252 5.360973 6.476306 6.021350 4.872715 4.930878 5.631843 0.000000 8.789223 3.799104 6.020204 6.327138 4.702407 3.558506 5.554782 7.842783 7.361175 4.013704 2.165867 8.411791 5.047428 6.549972 4.187862 2.877525 1.108012 8.168563 2.164981 3.094006 2.805435 8.666912 6.207827 4.730419 3.981033 5.898653 6.076346 7.765730 7.397997 3.946511 3.756887 2.366078 8.962340 9.226049 6.000751 5.435029 7.273799 7.157562 5.705294 4.260375 4.902987 1.771398 0.000000 0.991842 10.609529 4.263274 2.951505 5.524605 5.760202 3.357522 2.030831 4.479846 4.853950 7.223873 3.304243 6.814271 3.346260 8.095934 8.173738 7.959357 2.464892 8.598999 9.194520 9.502722 3.295543 4.440363 5.694297 5.934242 3.534992 2.999822 5.318557 5.016852 5.114514 5.403786 7.302002 3.388502 3.744208 6.984528 6.930742 3.739878 2.847958 4.329604 8.275481 8.986354 7.454741 8.861106 0.000000 8.012965 2.948557 5.318845 5.726799 4.527967 3.113206 4.704706 6.885711 6.788366 3.654323 2.874676 7.630501 4.829352 6.641171 4.633499 3.276293 2.195167 6.644220 1.110076 3.018548 2.145929 6.736456 4.934938 5.207264 2.570432 4.427911 5.385282 6.993419 7.279485 4.387252 3.101809 3.913745 8.468654 8.169421 5.934579 4.580500 7.455805 7.231020 6.235085 5.339453 5.205628 2.537063 3.093922 7.929121 0.000000 9.431998 2.596972 6.792268 7.107788 5.785793 4.354835 6.021802 8.401836 8.263423 4.742838 3.540345 9.165501 6.045106 7.782026 5.451009 3.943295 2.207386 8.282234 1.104073 3.442246 2.154114 8.426499 6.564593 6.235769 4.129382 5.919374 6.542162 8.523426 8.611417 5.170360 4.055951 4.334960 9.921012 9.791156 7.135044 5.970657 8.625143 8.315344 7.185864 5.962276 5.965144 2.550764 2.506494 9.321335 1.777632 0.000000 9.666671 2.629378 6.016519 7.167932 4.781404 4.419833 6.939169 8.313056 6.936185 5.847446 3.542805 8.319936 3.857131 7.837796 2.772132 2.151775 3.954184 8.371594 3.534743 1.097771 2.192403 8.668120 5.849237 5.296281 4.189186 6.897750 7.908757 6.729849 7.105313 6.273612 5.985086 4.209005 9.091789 8.785766 4.634756 3.689375 8.201503 8.788614 7.314146 3.561361 2.435998 5.028945 4.080287 9.967791 3.937722 4.321638 0.000000 4.463108 9.371512 4.853752 4.655244 6.088317 6.041819 4.572129 3.787119 5.276907 5.807899 7.539552 4.606036 6.769024 6.070624 8.099618 7.996467 8.122198 2.308161 7.999238 8.505378 8.606562 1.074622 4.035643 6.919350 5.434421 3.670685 4.915276 5.374910 6.343534 6.719730 6.014111 8.174391 5.493319 4.264514 7.138856 6.208903 6.500378 6.219829 6.837922 8.787304 8.667123 7.908474 9.215363 4.189153 6.996100 8.695489 9.052687 0.000000 C20H26O2 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 0 272.21279999999985 AuxInfo=1/0/N:22,14,18,15,19,13,17,10,9,7,12,20,16,21,11,6,5,3,4,8,2,1/CRV:1.2,3.2,12.3,13.3,14.3,21.1/rA:48OO1CCCCCCCCCCCCCC3CC2CC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s1s4;s3;s6s7;s6;s8s9;s5;s4;s13;s11s15;s11;s8;s17;s16;s2s19s20;s18;s3;s5;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s17;s17;s1;s19;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6005556 0.1561786 0.1481828 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= 17020 NPrTT= 85618 LenC2= 15248 LenP2D= 48982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.63D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 261 262 262 263 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -926.399406473759 -926.560016591122 -0.160610117363 -926.711090052257 -0.151073461135 -923.583401924053 3.127688128204 -926.511316340792 -2.927914416739 -926.840097533195 -0.328781192402 -926.850593100137 -0.010495566943 -926.851572305979 -0.000979205842 -926.852096764236 -0.000524458257 -926.852108638453 -0.000011874217 -926.852534291868 -0.000425653414 -926.852532230721 0.000002061147 -926.852535550254 -0.000003319533 -926.852535857761 -0.000000307507 -926.852536067039 -0.000000209278 -926.852536083516 -0.000000016477 -926.852536083931 -0.000000000415 -926.852536084046 -0.000000000115 -926.852536084127 -0.000000000081 -926.852536084 19 9.219654727180e+02 -5.904638896453e+03 2.181232368086e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680146. IVT= 244318 IEndB= 244318 NGot= 939524096 MDV= 250017023 LenX= 250017023 LenY= 249942598 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= 37128 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449796. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 3.36D+02 9.07D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.27D+02 2.43D+00. 144 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 2.50D-01 8.70D-02. 144 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 1.28D-04 7.80D-04. 74 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.03D-08 9.41D-06. 4 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 9.87D-13 1.18D-07. 2 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 7.38D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 656 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.696 8.687 196.069 -14.259 -9.235 184.503 394.600 34.522 339.265 -64.684 -47.569 367.998 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6288.800S 2017-05-30T23:46:08.000+02:00 -18.76908 -18.73714 -9.98494 -9.97369 -9.93121 -9.92158 -9.91792 -9.91773 -9.91583 -9.91315 -9.90931 -9.90841 -9.90480 -9.90312 -9.90291 -9.90127 -9.90072 -9.90027 -9.89922 -9.89783 -9.89737 -9.88339 -0.93804 -0.92884 -0.79915 -0.77964 -0.73397 -0.72500 -0.69882 -0.69507 -0.67252 -0.65858 -0.64702 -0.62528 -0.61355 -0.57967 -0.56164 -0.54460 -0.52928 -0.51558 -0.50933 -0.49769 -0.48232 -0.46380 -0.45312 -0.44360 -0.43426 -0.42137 -0.41431 -0.40701 -0.40287 -0.39108 -0.38698 -0.37900 -0.36914 -0.36194 -0.35506 -0.34849 -0.34651 -0.34200 -0.34139 -0.33689 -0.32294 -0.32013 -0.31871 -0.31242 -0.31033 -0.30395 -0.29872 -0.29495 -0.29097 -0.28330 -0.28088 -0.27476 -0.27201 -0.25258 -0.25116 -0.24607 -0.22760 -0.22005 -0.18457 -0.08316 -0.02342 -0.00483 0.01859 0.04491 0.06570 0.07025 0.07667 0.08053 0.08499 0.09175 0.09717 0.10172 0.10361 0.10574 0.11328 0.11484 0.12119 0.12571 0.12954 0.13326 0.13873 0.14262 0.14398 0.14803 0.15155 0.15652 0.16058 0.16338 0.16408 0.16887 0.17844 0.18227 0.18402 0.18707 0.18939 0.19361 0.19903 0.20793 0.21029 0.21469 0.21890 0.22170 0.22434 0.22689 0.23535 0.23636 0.25055 0.25462 0.25772 0.26951 0.27669 0.28191 0.28241 0.29610 0.30098 0.30349 0.30761 0.31260 0.31640 0.31951 0.32981 0.33261 0.33732 0.34723 0.35192 0.35297 0.36393 0.36738 0.36942 0.37898 0.39066 0.39309 0.40554 0.41613 0.41780 0.42616 0.43328 0.43388 0.45136 0.45159 0.46670 0.46829 0.47029 0.47903 0.48947 0.49442 0.49787 0.50182 0.50965 0.51631 0.52782 0.53083 0.53650 0.54988 0.55272 0.56306 0.57036 0.58713 0.59688 0.60381 0.60913 0.62947 0.64530 0.65004 0.66531 0.66738 0.69194 0.71720 0.73312 0.73741 0.75906 0.78550 0.80073 0.82734 0.83107 0.83795 0.84385 0.86001 0.86923 0.87600 0.87969 0.90262 0.91765 0.92226 0.93430 0.95272 0.95645 0.96481 0.98229 0.99119 0.99497 1.00386 1.01214 1.02992 1.03266 1.07036 1.08060 1.08877 1.09243 1.12042 1.12292 1.13432 1.14171 1.15226 1.16202 1.16738 1.17900 1.18516 1.21287 1.23061 1.24657 1.25002 1.27123 1.27443 1.29828 1.31865 1.32334 1.33320 1.35904 1.37235 1.41360 1.46553 1.48598 1.53664 1.61447 1.65368 1.70361 1.82026 22.36165 22.41285 22.50244 22.54422 22.59661 22.60167 22.60456 22.61790 22.64191 22.65656 22.66029 22.67389 22.68203 22.69437 22.71068 22.73258 22.73679 22.74158 22.75930 22.77172 41.56976 41.57710 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 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 H H -0.443119 -0.234790 -0.177467 0.350667 -0.112854 -0.096991 -0.529075 0.051209 -0.531419 -0.512101 -0.228063 -0.512038 -0.489505 -0.799404 -0.632749 0.537620 -0.495777 0.208538 -0.540263 -0.553119 0.176655 -0.540589 0.245685 0.224185 0.240864 0.229392 0.200742 0.220903 0.224099 0.216545 0.208089 0.222614 0.252270 0.235181 0.227807 0.225921 0.233749 0.236107 0.214592 0.216995 0.230232 0.216449 0.219733 0.341003 0.231893 0.245359 0.256039 0.288185 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 -0.102116 -0.234790 0.068217 0.350667 0.111331 0.143874 -0.098941 0.051209 -0.086417 -0.087467 -0.005449 -0.024587 -0.035777 -0.114956 -0.185522 0.537620 -0.059595 0.208538 -0.063011 -0.297080 0.176655 -0.252404 0.00000 1.38991100e+00 1.54833565e-01 -7.34218041e-01 2.51696057e+02 8.68742058e+00 1.96068910e+02 -1.42593408e+01 -9.23484383e+00 1.84502607e+02 -13.3416 0.0005 0.0005 0.0008 4.0360 5.8521 33.7963 46.5682 68.1448 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.6388 46.4855 68.0989 85.2984 116.0040 126.9755 141.2685 158.5681 172.2474 196.2492 214.1199 232.1006 251.5297 261.3262 267.2809 282.7440 299.8617 321.6696 344.1342 356.4798 375.8610 382.3126 407.0908 419.3007 435.1174 445.4666 472.7436 481.9467 484.6693 501.6825 529.7658 576.2609 590.2627 597.8750 624.3096 633.5699 643.8792 659.8060 675.4195 699.4877 761.1287 774.3991 806.7499 824.7868 836.3261 849.8903 862.9937 879.2000 892.5443 924.4903 931.3208 948.9613 956.6172 966.1960 967.9226 976.4190 994.6367 1003.2721 1012.5752 1031.3541 1037.2735 1052.8119 1068.2243 1074.9865 1091.3716 1104.6646 1109.1522 1124.5309 1145.9810 1148.2795 1156.4107 1160.5423 1174.5775 1182.6143 1201.1220 1209.1253 1222.5126 1224.7125 1233.6055 1249.0151 1260.3138 1271.0847 1275.3538 1279.4021 1286.0961 1296.9279 1302.1617 1306.3051 1313.6826 1320.9606 1321.9732 1326.9040 1330.3890 1338.1975 1345.8027 1350.1487 1364.9651 1369.5612 1397.7353 1445.3058 1458.7147 1461.5832 1464.7604 1466.1968 1471.6519 1474.8373 1478.9200 1490.6597 1493.7943 1584.4536 1635.3245 2119.2698 2924.5310 2927.1585 2935.9456 2952.6622 2964.6806 2966.8291 2971.7809 2974.4541 2976.1817 2993.9772 2994.1458 2999.6758 3021.9708 3031.0584 3036.4257 3037.8250 3050.4687 3054.3193 3057.6566 3064.9737 3089.5844 3092.1112 3097.5632 3122.9886 3424.9675 3549.8131 6.6919 3.9916 4.6576 2.4666 3.6481 3.9643 1.8590 4.0042 2.3000 3.2684 2.1058 2.2010 2.6170 1.4535 2.4575 2.6331 2.7959 2.7642 2.6860 2.4094 3.1389 3.3483 2.8521 3.6361 3.8518 3.7875 4.2054 2.9079 3.7968 3.9125 2.7515 3.5672 2.6276 5.4206 1.5767 2.8576 3.0974 1.2429 2.7272 2.8386 2.2518 1.6950 2.1122 2.2069 2.0932 2.1704 2.3416 2.3081 1.3991 2.0031 1.8595 2.2887 2.2265 2.8704 2.1906 2.6997 2.0871 2.0093 2.8435 2.1283 1.9396 2.0321 2.2441 2.6565 1.9779 2.0088 1.6866 2.1507 1.4399 1.8156 1.5715 2.0299 1.4872 1.8121 1.8184 1.6364 1.4523 1.2272 1.5433 1.5031 1.7460 1.3694 1.3920 1.4045 1.5302 1.4460 1.3150 1.5738 1.4378 1.5154 1.3775 1.4542 1.3268 1.4317 1.6576 1.7731 1.5178 1.6922 1.1971 1.0831 1.0683 1.0858 1.1081 1.0778 1.0783 1.0771 1.0847 1.0794 1.0617 9.7943 7.4483 6.0657 1.0802 1.0789 1.0836 1.0834 1.0598 1.0647 1.0613 1.0664 1.0631 1.0621 1.0646 1.0378 1.0990 1.0620 1.1005 1.1001 1.0996 1.0966 1.1006 1.0952 1.0991 1.0987 1.1034 1.0916 1.1579 1.0662 0.0045 0.0051 0.0127 0.0106 0.0289 0.0377 0.0219 0.0593 0.0402 0.0742 0.0569 0.0699 0.0976 0.0585 0.1034 0.1240 0.1481 0.1685 0.1874 0.1804 0.2613 0.2883 0.2785 0.3766 0.4297 0.4428 0.5537 0.3979 0.5255 0.5802 0.4550 0.6979 0.5394 1.1416 0.3621 0.6758 0.7566 0.3188 0.7330 0.8183 0.7686 0.5989 0.8099 0.8845 0.8626 0.9237 1.0275 1.0512 0.6567 1.0087 0.9503 1.2143 1.2004 1.5788 1.2092 1.5165 1.2165 1.1916 1.7177 1.3338 1.2295 1.3270 1.5087 1.8087 1.3881 1.4443 1.2225 1.6024 1.1141 1.4105 1.2382 1.6108 1.2089 1.4932 1.5457 1.4096 1.2789 1.0845 1.3837 1.3816 1.6340 1.3035 1.3340 1.3546 1.4912 1.4331 1.3137 1.5823 1.4619 1.5580 1.4184 1.5085 1.3836 1.5106 1.7689 1.9043 1.6661 1.8701 1.3780 1.3331 1.3393 1.3666 1.4008 1.3652 1.3760 1.3804 1.3978 1.4132 1.3958 14.4872 11.7359 16.0511 5.4432 5.4463 5.5033 5.5651 5.4881 5.5213 5.5221 5.5586 5.5479 5.6092 5.6234 5.5020 5.9131 5.7484 5.9780 5.9817 6.0286 6.0273 6.0628 6.0618 6.1816 6.1893 6.2378 6.2726 8.0027 7.9156 2.6667 1.2678 0.9439 0.1653 2.6028 1.6541 1.2712 0.0396 2.5751 1.6932 0.0391 0.7236 12.1564 115.7039 12.8395 1.8708 1.5408 1.8639 1.0090 0.7924 7.0382 3.6109 7.5007 4.0956 1.3002 1.9277 16.3264 5.1501 2.5318 1.2914 0.4957 3.0250 0.8859 0.5107 50.6419 12.3357 11.1450 59.9333 4.3589 1.6813 11.4313 2.6382 0.7125 1.0139 2.0537 4.3912 15.0094 6.4378 24.4710 0.7539 0.7806 9.8048 8.5211 36.2287 19.5060 52.2115 36.0247 6.1209 5.7067 12.3722 6.8705 1.2579 1.2098 1.1681 1.8842 5.6355 4.8714 3.7628 19.0689 8.7865 6.1783 6.2494 10.8356 2.7563 20.0406 0.5293 2.6478 2.5806 1.3347 5.1751 56.1350 14.2524 20.0428 3.5897 0.1189 1.6910 3.4119 20.7095 11.1309 2.8487 3.7734 4.9583 2.8289 1.3638 4.4284 10.0544 4.4173 2.2210 26.1780 12.9068 5.1581 9.6677 10.1226 5.3230 23.1750 4.8247 11.2816 10.2791 5.8130 198.9202 171.6122 2.3853 5.9856 3.7017 1.1233 37.4772 31.1525 27.8087 31.6535 10.3273 36.4275 28.0458 48.0762 36.8256 24.6979 20.9948 12.6818 89.4697 36.6877 34.0732 21.5651 25.1483 41.4450 21.9478 17.5199 9.5099 68.2080 9.7219 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 1 1 -0.02 -0.04 0.13 0.26 -0.08 0.28 -0.03 0.01 -0.05 -0.01 0.02 -0.02 -0.01 0.03 -0.10 -0.01 0.03 -0.12 -0.02 0.03 -0.10 -0.06 -0.02 0.06 -0.03 0.00 0.02 0.00 0.06 -0.14 -0.02 0.02 -0.08 -0.04 -0.03 0.09 -0.01 0.05 -0.12 0.08 0.04 0.00 -0.02 0.03 -0.11 0.00 0.02 -0.05 -0.02 0.01 -0.03 -0.16 -0.04 0.04 0.10 -0.02 0.02 0.08 -0.02 0.05 0.15 -0.04 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