Gaussian 09 GINC-KIMIK2022 CBGUSER 000035837 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 384.3423999999997 0 1 AuxInfo=1/0/N:31,32,29,30,27,28,25,26,23,24,21,22,19,20,17,18,13,14,15,16,11,12,9,10,7,8,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3/rA:50C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4s7;s5;s6s9;s3;s4;s5;s6;s11s13;s12s14;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18s25;s19;s20s27;s21;s22;s23s29;s24s30;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27497.inp" -scrdir="/scratch/" chk=000035837.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 000035837 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 29 29 30 30 31 32 2 3 5 4 6 7 11 8 12 9 13 10 14 8 17 18 10 19 20 15 21 16 22 15 33 16 34 23 24 25 35 26 36 27 37 28 38 29 39 30 40 31 41 32 42 26 43 44 28 45 46 31 47 32 48 49 50 1.4233 1.4255 1.4231 1.4254 1.4231 1.4362 1.4536 1.4361 1.4535 1.4327 1.4092 1.4327 1.4091 1.4168 1.425 1.425 1.4139 1.4271 1.4271 1.4041 1.4236 1.404 1.4237 1.3914 1.0877 1.3915 1.0877 1.4093 1.4091 1.3926 1.0872 1.3926 1.0872 1.3929 1.0867 1.393 1.0867 1.3983 1.0876 1.3983 1.0876 1.3889 1.0889 1.389 1.0888 1.3732 1.0852 1.0853 1.3753 1.0854 1.0854 1.382 1.0858 1.3819 1.0859 1.0851 1.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 7 2 2 8 1 1 9 2 2 10 3 3 8 4 4 7 5 5 10 6 6 9 3 3 15 4 4 16 5 5 15 6 6 16 11 11 13 12 12 14 7 7 25 8 8 26 9 9 27 10 10 28 11 11 29 12 12 30 15 15 31 16 16 32 17 17 26 18 18 25 19 19 28 20 20 27 21 21 31 22 22 32 23 23 29 24 24 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 3 5 5 4 6 6 7 11 11 8 12 12 9 13 13 10 14 14 8 17 17 7 18 18 10 19 19 9 20 20 15 21 21 16 22 22 15 33 33 16 34 34 13 23 23 14 24 24 25 35 35 26 36 36 27 37 37 28 38 38 29 39 39 30 40 40 31 41 41 32 42 42 26 43 43 25 44 44 28 45 45 27 46 46 31 47 47 32 48 48 29 49 49 30 50 50 120.3001 119.4194 120.269 120.2938 119.4185 120.2761 116.7249 118.3492 124.8743 116.7278 118.3427 124.8767 120.9041 117.6543 121.4406 120.9051 117.6509 121.443 120.194 122.4235 117.2008 120.2003 122.4181 117.2016 119.4151 123.0835 117.4992 119.4186 123.0882 117.4909 119.252 125.5908 115.091 119.2618 125.5798 115.0915 123.1996 120.3877 116.2072 123.1978 120.3934 116.2023 119.2895 121.4485 119.245 119.2813 121.4552 119.2463 123.8303 121.037 114.9818 123.8311 121.0353 114.983 123.3704 121.542 115.0837 123.3734 121.5383 115.0843 123.2425 120.7202 115.983 123.2361 120.7178 115.9927 121.2326 120.5189 118.2295 121.2255 120.5253 118.23 118.9095 120.3648 120.659 118.9096 120.3624 120.6608 119.1373 120.2929 120.5693 119.1287 120.2917 120.5791 119.6628 120.0176 120.316 119.662 120.0122 120.3222 119.0093 120.4155 120.5423 119.0137 120.41 120.543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 5 2 2 5 5 2 2 3 3 1 1 6 6 1 1 4 4 1 1 11 11 1 1 7 7 2 2 12 12 2 2 8 8 1 1 13 13 1 1 9 9 2 2 14 14 2 2 10 10 3 3 17 17 3 3 8 8 4 4 7 7 5 5 19 19 5 5 10 10 6 6 9 9 3 3 21 21 3 3 15 15 4 4 22 22 4 4 16 16 5 5 33 33 6 6 34 34 11 11 13 13 12 12 14 14 7 7 35 35 8 8 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 15 15 41 41 16 16 42 42 17 17 43 43 19 19 45 45 21 21 47 47 22 22 48 48 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 30 30 30 30 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 8 8 8 8 17 17 17 17 18 18 18 18 10 10 10 10 19 19 19 19 20 20 20 20 15 15 15 15 21 21 21 21 16 16 16 16 22 22 22 22 15 15 15 15 16 16 16 16 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 26 26 26 26 28 28 28 28 31 31 31 31 32 32 32 32 4 6 4 6 7 11 7 11 9 13 9 13 8 12 8 12 10 14 10 14 8 17 8 17 15 21 15 21 7 18 7 18 16 22 16 22 10 19 10 19 15 33 15 33 9 20 9 20 16 34 16 34 4 18 4 18 25 35 25 35 26 36 26 36 6 20 6 20 27 37 27 37 28 38 28 38 13 23 13 23 29 39 29 39 14 24 14 24 30 40 30 40 11 23 11 23 12 24 12 24 31 41 31 41 32 42 32 42 26 43 26 43 25 44 25 44 28 45 28 45 27 46 27 46 31 47 31 47 32 48 32 48 29 49 29 49 30 50 30 50 18 44 18 44 20 46 20 46 23 49 23 49 24 50 24 50 0.014 178.7767 -178.7581 0.0046 18.8289 -163.6542 -162.4095 15.1074 -5.8961 173.7363 175.3314 -5.0362 -18.8534 163.6581 162.3945 -15.094 5.8775 -173.7687 -175.3595 4.9942 -18.8119 156.1511 163.8519 -21.1851 -15.1343 161.7534 162.1623 -20.95 18.8307 -156.1552 -163.8638 21.1502 15.1572 -161.7169 -162.1083 21.0175 5.9052 -174.6459 -173.7132 5.7357 -5.5581 179.8528 174.0722 -0.5169 -5.8682 174.6892 173.7645 -5.6781 5.596 -179.8271 -174.0482 0.5287 -0.0071 175.2345 -175.2273 0.0143 -177.9314 -2.6244 -2.8259 172.481 177.9388 2.6254 2.8108 -172.5026 -0.0227 179.4508 -179.5021 -0.0286 -179.366 1.3851 0.0928 -179.1561 179.4049 -1.3622 -0.0477 179.1852 5.0928 -176.4164 -172.1128 6.3779 177.4654 -5.322 -5.5328 171.6798 -5.1218 176.3976 172.0712 -6.4093 -177.4601 5.3073 5.551 -171.6817 5.462 -173.0623 -179.7397 1.736 -5.4646 173.0499 179.7483 -1.7372 -3.2861 178.3261 175.2053 -3.1825 3.3079 -178.3145 -175.1732 3.2044 2.8562 179.905 -172.7082 4.3407 -2.871 -179.9117 172.6993 -4.3414 -0.0787 -179.8266 179.2146 -0.5334 0.064 179.8163 -179.2141 0.5382 1.3661 -179.3312 -175.9683 3.3344 -1.3612 179.324 175.992 -3.3227 -1.2477 -179.1724 177.1759 -0.7487 1.251 179.1639 -177.1627 0.7501 0.0145 177.0462 -177.0254 0.0063 -0.0007 -179.7522 179.7465 -0.005 2.1624 -179.9157 -177.1382 0.7837 -2.1782 179.9119 177.1345 -0.7755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 26106 NPrTT= 136186 LenC2= 21992 LenP2D= 68246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 2.24D-05 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00344 0.01650 0.01692 0.01752 0.01756 0.01769 0.01771 0.01785 0.01801 0.01805 0.01812 0.01827 0.01856 0.01858 0.01895 0.01917 0.01937 0.01952 0.01957 0.01959 0.01980 0.01986 0.01998 0.02003 0.02029 0.02053 0.02060 0.02072 0.02096 0.02104 0.02112 0.02119 0.02146 0.02202 0.02212 0.02232 0.02255 0.02265 0.02266 0.02271 0.02276 0.02286 0.02288 0.02326 0.02348 0.03265 0.04609 0.14230 0.15746 0.15948 0.15961 0.15965 0.15974 0.15986 0.15988 0.15989 0.15990 0.15995 0.15996 0.15997 0.15998 0.16009 0.16024 0.16103 0.16166 0.21971 0.21994 0.22000 0.22002 0.22483 0.22578 0.22643 0.23098 0.23330 0.23583 0.23604 0.23998 0.24259 0.24356 0.24459 0.24506 0.24565 0.24665 0.24735 0.24878 0.27284 0.28049 0.31909 0.34872 0.34945 0.35069 0.35080 0.35096 0.35113 0.35141 0.35175 0.35198 0.35219 0.35265 0.35299 0.35333 0.35348 0.35358 0.35364 0.35371 0.35373 0.35391 0.36401 0.37664 0.37746 0.38556 0.38899 0.39112 0.39348 0.39393 0.39785 0.40076 0.40312 0.40392 0.40615 0.41210 0.41281 0.41795 0.41945 0.43003 0.43132 0.43345 0.43602 0.44417 0.45142 0.45256 0.45314 0.45367 0.45540 0.46005 0.46181 0.46355 0.46488 0.46668 0.47180 0.48047 0.48535 0.49188 0.51259 RFO step: Lambda=-1.13529020D-06. 1 2 0.00107724 0.00000066 0.00000082 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 2.75477 2.70352 2.74743 2.70343 2.74744 2.77210 2.74571 2.77185 2.74548 2.79314 2.64460 2.79313 2.64466 2.72575 2.70358 2.70348 2.70394 2.69347 2.69347 2.73464 2.71476 2.73459 2.71468 2.69562 2.06761 2.69565 2.06761 2.71046 2.71046 2.64822 2.06396 2.64817 2.06404 2.65143 2.06622 2.65143 2.06622 2.64329 2.06517 2.64329 2.06524 2.63617 2.07206 2.63621 2.07206 2.68160 2.06994 2.06994 2.67964 2.06972 2.06972 2.69992 2.07023 2.69996 2.07022 2.06974 2.06974 2.09311 2.09079 2.09687 2.09306 2.09088 2.09683 2.04376 2.08337 2.15482 2.04393 2.08360 2.15439 2.08606 2.07163 2.12544 2.08601 2.07165 2.12546 2.08486 2.12289 2.06800 2.08498 2.12248 2.06832 2.09196 2.11828 2.07292 2.09194 2.11829 2.07293 2.06742 2.16341 2.04941 2.06752 2.16315 2.04964 2.13118 2.10376 2.04613 2.13120 2.10378 2.04614 2.08862 2.09210 2.10206 2.08858 2.09201 2.10219 2.12546 2.08028 2.07428 2.12539 2.08021 2.07445 2.12332 2.09246 2.06722 2.12332 2.09246 2.06722 2.11949 2.08472 2.07719 2.11941 2.08465 2.07736 2.11152 2.06979 2.10151 2.11151 2.06979 2.10153 2.08915 2.09359 2.09901 2.08907 2.09361 2.09906 2.08691 2.09607 2.10011 2.08691 2.09607 2.10011 2.10415 2.08970 2.08915 2.10413 2.08970 2.08917 2.08458 2.10402 2.09398 2.08464 2.10400 2.09395 -0.00008 3.06692 -3.06712 -0.00012 0.37102 -2.82194 -2.84538 0.24484 -0.18142 2.97155 3.03488 -0.09534 -0.37068 2.82301 2.84577 -0.24374 0.18157 -2.97158 -3.03478 0.09526 -0.36945 2.63938 2.82580 -0.44855 -0.22368 2.83330 2.86309 -0.36311 0.36863 -2.64057 -2.82736 0.44663 0.22232 -2.83555 -2.86370 0.36161 0.18164 -2.95234 -2.97169 0.17752 -0.07577 3.13763 3.07747 0.00768 -0.18159 2.95225 2.97193 -0.17742 0.07504 -3.13755 -3.07838 -0.00778 0.00055 3.01386 -3.01246 0.00085 -3.04445 0.01079 -0.03437 3.02086 3.04363 -0.01185 0.03321 -3.02228 -0.00007 -3.13411 3.13410 0.00006 -3.14142 0.02094 0.00771 -3.11312 3.14147 -0.02089 -0.00779 3.11303 0.05769 -3.11448 -3.00484 0.10617 -3.13666 -0.06001 -0.07888 2.99778 -0.05707 3.11469 3.00628 -0.10515 3.13660 0.05950 0.07794 -2.99916 0.09375 -3.01709 -3.11740 0.05494 -0.09330 3.01795 3.11706 -0.05488 -0.05482 3.11565 3.05596 -0.05676 0.05437 -3.11580 -3.05681 0.05620 0.03419 3.11853 -3.02133 0.06300 -0.03418 -3.11828 3.02158 -0.06252 -0.00781 -3.13497 3.11331 -0.01385 0.00782 3.13498 -3.11330 0.01386 -0.00182 3.11927 -3.07875 0.04234 0.00208 -3.11916 3.07944 -0.04180 -0.02795 -3.13193 3.08424 -0.01974 0.02768 3.13214 -3.08482 0.01964 0.00030 3.08421 -3.08386 0.00005 0.00001 -3.12712 3.12714 0.00001 0.05690 -3.12209 -3.06420 0.04000 -0.05652 3.12198 3.06472 -0.03996 0.00002 -0.00005 0.00005 0.00012 0.00005 -0.00021 -0.00012 0.00015 0.00018 0.00002 0.00004 0.00004 -0.00006 0.00011 -0.00008 0.00005 0.00006 -0.00004 -0.00003 0.00005 -0.00009 0.00012 0.00004 0.00005 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00005 -0.00005 0.00003 0.00001 0.00003 0.00001 0.00004 0.00004 0.00004 -0.00004 0.00006 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00001 0.00005 -0.00004 0.00003 -0.00007 0.00004 0.00006 0.00009 -0.00015 -0.00008 -0.00009 0.00017 0.00000 -0.00001 0.00000 0.00005 0.00001 -0.00005 0.00004 -0.00017 0.00012 -0.00004 0.00020 -0.00016 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00007 0.00008 -0.00003 0.00014 -0.00011 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00004 0.00007 0.00003 0.00004 -0.00007 0.00000 -0.00004 0.00004 0.00005 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00005 0.00003 -0.00008 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00004 -0.00001 0.00004 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00005 0.00005 0.00007 0.00004 0.00007 0.00002 0.00005 0.00002 0.00003 0.00004 0.00006 0.00003 0.00006 0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00004 0.00001 0.00000 0.00000 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0.00001 0.00006 -0.00004 0.00001 0.00005 0.00012 -0.00006 0.00002 0.00002 0.00005 0.00008 0.00009 0.00015 0.00010 0.00003 0.00007 0.00003 0.00012 0.00011 -0.00001 0.00004 0.00003 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00002 -0.00005 0.00002 0.00012 0.00003 0.00003 0.00012 0.00003 0.00003 0.00015 0.00003 0.00012 0.00003 0.00004 0.00004 -0.00005 0.00006 -0.00004 0.00001 -0.00002 -0.00001 0.00005 0.00009 -0.00017 -0.00009 -0.00010 0.00020 -0.00013 0.00014 -0.00001 -0.00009 0.00012 -0.00003 0.00002 -0.00023 0.00019 -0.00009 0.00012 -0.00009 0.00004 -0.00010 0.00005 0.00005 -0.00010 0.00005 0.00008 -0.00017 0.00012 0.00000 0.00005 -0.00007 -0.00005 0.00006 0.00001 -0.00007 0.00005 0.00001 -0.00002 -0.00004 0.00006 0.00001 0.00003 -0.00005 -0.00013 -0.00003 0.00022 -0.00007 0.00003 0.00008 -0.00007 -0.00007 0.00014 -0.00007 -0.00007 0.00014 -0.00008 -0.00018 0.00027 -0.00001 -0.00012 0.00012 -0.00003 -0.00001 0.00004 -0.00002 -0.00001 0.00003 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0.00014 -0.00015 -0.00042 0.00008 -0.00018 0.00022 0.00009 0.00030 0.00016 0.00014 0.00003 0.00041 0.00030 0.00034 0.00034 -0.00037 -0.00036 -0.00034 -0.00054 0.00016 -0.00004 0.00001 -0.00003 0.00006 0.00002 -0.00002 0.00002 -0.00006 -0.00003 -0.00044 -0.00020 -0.00057 -0.00032 0.00022 0.00010 -0.00002 -0.00014 -0.00004 -0.00013 0.00010 0.00001 0.00027 -0.00004 0.00039 0.00007 -0.00025 -0.00005 -0.00026 -0.00005 -0.00001 -0.00004 0.00003 0.00000 0.00015 0.00024 -0.00010 -0.00001 -0.00045 -0.00014 -0.00033 -0.00002 0.00001 0.00007 0.00004 0.00009 0.00004 -0.00027 -0.00015 -0.00020 -0.00008 -0.00004 0.00002 -0.00004 0.00000 0.00022 -0.00014 -0.00011 0.00022 -0.00008 -0.00008 0.00010 -0.00015 0.00011 -0.00013 -0.00005 -0.00002 -0.00006 -0.00002 -0.00012 -0.00012 0.00005 0.00000 0.00006 -0.00002 0.00004 0.00001 0.00004 0.00001 0.00006 0.00001 0.00006 0.00000 0.00011 -0.00001 0.00010 -0.00001 -0.00008 -0.00001 -0.00001 -0.00008 0.00000 0.00000 -0.00013 0.00000 -0.00014 0.00000 -0.00001 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0.00005 0.00004 0.00006 -0.00011 0.00005 -0.00008 0.00002 0.00013 0.00001 -0.00016 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00010 -0.00008 0.00009 0.00017 -0.00028 0.00004 -0.00001 -0.00003 0.00005 -0.00001 -0.00005 -0.00008 -0.00008 0.00016 0.00001 -0.00011 0.00011 0.00000 -0.00006 0.00007 0.00000 -0.00006 0.00007 0.00003 -0.00017 0.00014 0.00005 -0.00017 0.00012 -0.00002 -0.00010 0.00013 -0.00009 -0.00007 0.00016 0.00009 0.00004 0.00018 0.00013 -0.00028 -0.00055 -0.00038 -0.00065 -0.00040 -0.00029 -0.00031 -0.00019 -0.00011 -0.00064 -0.00005 -0.00058 0.00025 0.00034 0.00020 0.00029 0.00055 0.00099 0.00082 0.00127 0.00102 0.00160 0.00074 0.00131 0.00038 0.00034 0.00092 0.00089 0.00048 0.00090 -0.00007 0.00035 0.00029 0.00048 0.00018 0.00036 0.00069 0.00022 0.00080 0.00033 -0.00036 -0.00040 -0.00046 -0.00049 0.00011 -0.00033 0.00021 -0.00024 -0.00062 -0.00055 -0.00103 -0.00096 0.00022 0.00016 0.00067 0.00060 0.00069 0.00103 0.00064 0.00098 0.00008 0.00012 -0.00010 -0.00006 -0.00005 0.00004 0.00013 0.00023 -0.00001 -0.00011 -0.00004 -0.00015 -0.00056 -0.00028 -0.00109 -0.00081 0.00010 0.00028 0.00067 0.00085 -0.00012 0.00005 -0.00050 -0.00033 -0.00003 0.00029 0.00038 0.00070 -0.00030 -0.00059 0.00014 -0.00014 -0.00019 -0.00036 0.00025 0.00008 0.00042 0.00024 0.00071 0.00053 0.00007 -0.00008 0.00024 0.00009 -0.00001 -0.00011 0.00005 -0.00005 0.00001 -0.00016 -0.00032 -0.00049 -0.00010 -0.00004 -0.00019 -0.00013 0.00008 0.00002 0.00018 0.00012 -0.00012 0.00006 -0.00030 -0.00012 -0.00017 -0.00019 -0.00047 -0.00049 0.00015 -0.00007 0.00033 0.00011 0.00016 -0.00016 0.00031 -0.00001 -0.00033 -0.00017 -0.00023 -0.00006 -0.00001 0.00006 -0.00007 0.00000 -0.00030 -0.00009 -0.00048 -0.00027 -0.00011 0.00021 -0.00009 0.00023 2.75485 2.70361 2.74755 2.70362 2.74755 2.77191 2.74563 2.77194 2.74566 2.79316 2.64463 2.79316 2.64462 2.72598 2.70349 2.70350 2.70410 2.69341 2.69341 2.73479 2.71469 2.73480 2.71470 2.69566 2.06762 2.69566 2.06762 2.71046 2.71046 2.64826 2.06400 2.64826 2.06399 2.65149 2.06624 2.65150 2.06624 2.64336 2.06520 2.64336 2.06519 2.63627 2.07207 2.63627 2.07207 2.68164 2.06997 2.06997 2.67968 2.06975 2.06975 2.69994 2.07026 2.69994 2.07026 2.06977 2.06977 2.09312 2.09077 2.09687 2.09313 2.09076 2.09688 2.04380 2.08348 2.15466 2.04378 2.08345 2.15471 2.08612 2.07162 2.12538 2.08613 2.07162 2.12538 2.08497 2.12270 2.06813 2.08496 2.12275 2.06809 2.09188 2.11836 2.07292 2.09188 2.11836 2.07292 2.06747 2.16333 2.04948 2.06746 2.16337 2.04945 2.13123 2.10365 2.04623 2.13122 2.10365 2.04622 2.08862 2.09206 2.10211 2.08862 2.09207 2.10209 2.12551 2.08021 2.07430 2.12552 2.08022 2.07428 2.12333 2.09244 2.06723 2.12333 2.09244 2.06724 2.11948 2.08481 2.07711 2.11949 2.08482 2.07709 2.11156 2.06979 2.10148 2.11156 2.06979 2.10148 2.08907 2.09351 2.09917 2.08908 2.09351 2.09917 2.08691 2.09600 2.10018 2.08691 2.09600 2.10018 2.10418 2.08953 2.08929 2.10418 2.08953 2.08929 2.08455 2.10392 2.09411 2.08455 2.10392 2.09411 0.00001 3.06696 -3.06694 0.00001 0.37074 -2.82249 -2.84576 0.24419 -0.18182 2.97125 3.03457 -0.09553 -0.37078 2.82237 2.84572 -0.24432 0.18182 -2.97124 -3.03458 0.09555 -0.36891 2.64037 2.82663 -0.44728 -0.22266 2.83490 2.86383 -0.36180 0.36901 -2.64022 -2.82644 0.44751 0.22280 -2.83465 -2.86377 0.36196 0.18193 -2.95186 -2.97151 0.17788 -0.07508 3.13785 3.07827 0.00802 -0.18195 2.95185 2.97147 -0.17791 0.07516 -3.13788 -3.07817 -0.00802 -0.00007 3.01331 -3.01349 -0.00010 -3.04422 0.01095 -0.03371 3.02146 3.04433 -0.01082 0.03385 -3.02129 0.00001 -3.13399 3.13400 0.00000 -3.14148 0.02098 0.00784 -3.11289 3.14146 -0.02100 -0.00784 3.11289 0.05713 -3.11476 -3.00593 0.10537 -3.13657 -0.05973 -0.07821 2.99862 -0.05719 3.11474 3.00578 -0.10548 3.13657 0.05979 0.07832 -2.99847 0.09344 -3.01768 -3.11726 0.05480 -0.09349 3.01758 3.11731 -0.05480 -0.05440 3.11589 3.05666 -0.05623 0.05444 -3.11588 -3.05658 0.05629 0.03418 3.11841 -3.02128 0.06295 -0.03418 -3.11844 3.02125 -0.06301 -0.00790 -3.13500 3.11312 -0.01398 0.00790 3.13500 -3.11312 0.01398 -0.00194 3.11934 -3.07905 0.04222 0.00190 -3.11935 3.07897 -0.04229 -0.02780 -3.13200 3.08457 -0.01963 0.02784 3.13198 -3.08451 0.01964 -0.00004 3.08404 -3.08408 -0.00001 0.00000 -3.12706 3.12707 0.00000 0.05659 -3.12218 -3.06468 0.03973 -0.05663 3.12220 3.06463 -0.03973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000044 0.006363 0.001077 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.360522e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 29 29 30 30 31 32 2 3 5 4 6 7 11 8 12 9 13 10 14 8 17 18 10 19 20 15 21 16 22 15 33 16 34 23 24 25 35 26 36 27 37 28 38 29 39 30 40 31 41 32 42 26 43 44 28 45 46 31 47 32 48 49 50 1.4578 1.4306 1.4539 1.4306 1.4539 1.4669 1.453 1.4668 1.4528 1.4781 1.3995 1.4781 1.3995 1.4424 1.4307 1.4306 1.4309 1.4253 1.4253 1.4471 1.4366 1.4471 1.4365 1.4265 1.0941 1.4265 1.0941 1.4343 1.4343 1.4014 1.0922 1.4014 1.0922 1.4031 1.0934 1.4031 1.0934 1.3988 1.0928 1.3988 1.0929 1.395 1.0965 1.395 1.0965 1.419 1.0954 1.0954 1.418 1.0952 1.0952 1.4287 1.0955 1.4288 1.0955 1.0953 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 3 1 1 4 1 1 7 2 2 8 1 1 9 2 2 10 3 3 8 4 4 7 5 5 10 6 6 9 3 3 15 4 4 16 5 5 15 6 6 16 11 11 13 12 12 14 7 7 25 8 8 26 9 9 27 10 10 28 11 11 29 12 12 30 15 15 31 16 16 32 17 17 26 18 18 25 19 19 28 20 20 27 21 21 31 22 22 32 23 23 29 24 24 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 3 5 5 4 6 6 7 11 11 8 12 12 9 13 13 10 14 14 8 17 17 7 18 18 10 19 19 9 20 20 15 21 21 16 22 22 15 33 33 16 34 34 13 23 23 14 24 24 25 35 35 26 36 36 27 37 37 28 38 38 29 39 39 30 40 40 31 41 41 32 42 42 26 43 43 25 44 44 28 45 45 27 46 46 31 47 47 32 48 48 29 49 49 30 50 50 119.9266 119.7933 120.1416 119.9232 119.7988 120.1393 117.099 119.3684 123.4622 117.1086 119.3815 123.4376 119.5225 118.6956 121.7786 119.5198 118.697 121.7798 119.4535 121.6328 118.4875 119.4608 121.609 118.5063 119.8603 121.3686 118.7696 119.8596 121.369 118.7699 118.4547 123.9541 117.4226 118.4599 123.9395 117.4355 122.1074 120.5367 117.2347 122.109 120.5375 117.235 119.6691 119.8684 120.4391 119.6669 119.8635 120.4469 121.7799 119.1915 118.8476 121.7756 119.1873 118.857 121.6575 119.889 118.4431 121.6574 119.8891 118.4432 121.4376 119.4455 119.0143 121.433 119.4415 119.0242 120.981 118.5904 120.4077 120.9804 118.5905 120.4086 119.6995 119.9541 120.2645 119.6949 119.9553 120.2673 119.5713 120.0959 120.3276 119.5713 120.0958 120.3277 120.5589 119.731 119.6997 120.558 119.731 119.7008 119.4374 120.5514 119.9761 119.441 120.5501 119.9747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 3 5 5 2 2 5 5 2 2 3 3 1 1 6 6 1 1 4 4 1 1 11 11 1 1 7 7 2 2 12 12 2 2 8 8 1 1 13 13 1 1 9 9 2 2 14 14 2 2 10 10 3 3 17 17 3 3 8 8 4 4 7 7 5 5 19 19 5 5 10 10 6 6 9 9 3 3 21 21 3 3 15 15 4 4 22 22 4 4 16 16 5 5 33 33 6 6 34 34 11 11 13 13 12 12 14 14 7 7 35 35 8 8 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 15 15 41 41 16 16 42 42 17 17 43 43 19 19 45 45 21 21 47 47 22 22 48 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 30 30 30 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 8 8 8 8 17 17 17 17 18 18 18 18 10 10 10 10 19 19 19 19 20 20 20 20 15 15 15 15 21 21 21 21 16 16 16 16 22 22 22 22 15 15 15 15 16 16 16 16 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 26 26 26 26 28 28 28 28 31 31 31 31 32 32 32 4 6 4 6 7 11 7 11 9 13 9 13 8 12 8 12 10 14 10 14 8 17 8 17 15 21 15 21 7 18 7 18 16 22 16 22 10 19 10 19 15 33 15 33 9 20 9 20 16 34 16 34 4 18 4 18 25 35 25 35 26 36 26 36 6 20 6 20 27 37 27 37 28 38 28 38 13 23 13 23 29 39 29 39 14 24 14 24 30 40 30 40 11 23 11 23 12 24 12 24 31 41 31 41 32 42 32 42 26 43 26 43 25 44 25 44 28 45 28 45 27 46 27 46 31 47 31 47 32 48 32 48 29 49 29 49 30 50 30 50 18 44 18 44 20 46 20 46 23 49 23 49 24 50 24 -0.0044 175.7218 -175.7333 -0.0071 21.258 -161.6852 -163.0282 14.0286 -10.3947 170.2571 173.8858 -5.4625 -21.2381 161.7465 163.0504 -13.965 10.4031 -170.2588 -173.88 5.458 -21.1682 151.2252 161.9066 -25.7 -12.8159 162.3361 164.0432 -20.8048 21.1211 -151.2935 -161.9956 25.5899 12.7379 -162.4652 -164.0782 20.7187 10.4071 -169.1564 -170.2654 10.1711 -4.3413 179.7731 176.3259 0.4403 -10.4041 169.1517 170.2789 -10.1652 4.2997 -179.7682 -176.3779 -0.4458 0.0316 172.6816 -172.6011 0.0489 -174.434 0.6182 -1.9695 173.0827 174.3874 -0.679 1.9027 -173.1636 -0.0039 -179.5713 179.5709 0.0035 -179.9903 1.1996 0.4416 -178.3685 179.9929 -1.1969 -0.4465 178.3637 3.3055 -178.4465 -172.1647 6.0833 -179.7175 -3.438 -4.5194 171.7601 -3.2698 178.4585 172.2469 -6.0248 179.7141 3.4091 4.4656 -171.8394 5.3712 -172.8666 -178.6141 3.148 -5.3458 172.9155 178.5945 -3.1442 -3.1409 178.5135 175.0935 -3.2521 3.1154 -178.522 -175.1426 3.22 1.9591 178.6784 -173.1096 3.6097 -1.9586 -178.6642 173.1235 -3.5821 -0.4472 -179.6203 178.3795 -0.7936 0.4478 179.6213 -178.3791 0.7944 -0.1041 178.7211 -176.3992 2.426 0.119 -178.7148 176.439 -2.3948 -1.6016 -179.4466 176.714 -1.131 1.5859 179.4584 -176.747 1.1255 0.0169 176.7121 -176.692 0.0031 0.0008 -179.1707 179.1719 0.0004 3.2599 -178.8826 -175.5657 2.2918 -3.2386 178.8765 175.5955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.3423999999997 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7.708318 2.167157 3.432242 9.398495 9.767293 4.749122 6.358263 7.211886 8.767071 1.095366 2.186387 10.578923 10.746604 5.756734 7.602110 6.921014 8.726218 8.259905 9.242239 2.476005 4.323920 9.489860 10.131019 3.997201 5.580087 8.236535 9.762179 0.000000 6.153716 5.847042 5.413914 4.693174 7.543401 7.040936 3.953141 3.462161 8.456511 8.240176 6.365486 5.115775 8.175377 7.247062 7.709345 6.445667 3.432330 2.167149 9.767745 9.398554 6.360635 4.744754 8.768553 7.209632 2.186417 1.095367 10.747000 10.579135 7.604754 5.751885 8.728373 6.917397 9.242927 8.259305 4.323855 2.476168 10.131617 9.489759 5.583394 3.990765 9.763495 8.234643 2.523200 0.000000 5.965039 6.265826 7.180623 7.670859 4.700642 5.424257 8.369174 8.583921 3.458475 3.946220 7.401199 8.313477 5.010762 6.278593 6.415300 7.683336 9.473560 9.840722 2.170106 3.432783 8.762874 9.731812 7.073436 8.656018 10.616177 10.783753 1.095250 2.186030 9.223868 10.478430 8.466913 9.999830 4.414136 6.057707 9.518930 10.158205 2.473130 4.325263 9.570042 10.334491 6.615522 8.442131 11.472699 11.747310 0.000000 6.265893 5.965004 7.670981 7.180533 5.424265 4.700642 8.583935 8.369174 3.946223 3.458474 8.313488 7.401123 6.278547 5.010800 7.683232 6.415341 9.840399 9.473747 3.432783 2.170106 9.731474 8.763042 8.655656 7.073695 10.783431 10.616258 2.186030 1.095250 10.477871 9.224209 9.999331 8.467245 6.057611 4.414216 10.157630 9.519336 4.325263 2.473130 10.334049 9.570269 8.441646 6.615925 11.746828 11.472877 2.524083 0.000000 5.919683 7.126786 4.709997 7.304287 6.203607 8.357152 5.148639 6.487652 7.650859 8.601924 3.461528 8.564309 5.351145 9.481120 3.930073 9.589519 4.753007 7.274246 8.312895 9.969115 2.162545 9.020206 3.427405 10.875281 5.779268 6.980400 9.708943 10.468150 1.095516 10.342364 2.189161 11.221595 5.929638 10.431672 3.954790 8.332051 7.868550 10.761276 2.472458 8.439294 4.340972 11.684855 5.874958 7.859141 10.309086 11.556156 0.000000 7.127216 5.919871 7.304612 4.709682 8.357942 6.203928 6.487073 5.147270 8.602639 7.651361 8.564795 3.461447 9.482169 5.351371 9.590418 3.930179 7.272902 4.748705 9.969903 8.313310 9.020285 2.162545 10.876306 3.427491 6.977439 5.774657 10.468866 9.709487 10.342660 1.095516 11.222403 2.189189 10.432869 5.929968 8.331276 3.947758 10.762147 7.868744 8.438820 2.472632 11.686069 4.341070 7.855915 5.868782 11.556919 10.309559 10.804498 0.000000 6.216801 7.620862 5.421574 8.236885 5.897908 8.571548 6.379036 7.740487 7.150722 8.378724 3.969560 9.563693 4.647091 9.857462 3.458001 10.312806 6.309998 8.788042 7.385992 9.586905 3.443359 10.318330 2.167696 11.667121 7.554857 8.716990 8.727310 9.750118 2.191938 11.631408 1.095258 12.273717 4.756690 10.653699 5.471655 9.813139 6.672517 10.536077 4.335078 9.955868 2.506791 12.307906 7.767327 9.693043 9.093287 10.785563 2.519040 12.262495 0.000000 7.621152 6.216912 8.237089 5.421332 8.572099 5.898129 7.740102 6.378147 8.379265 7.151114 9.563826 3.969429 9.858156 4.647235 10.313254 3.458006 8.787022 6.307278 9.587526 7.386356 10.317855 3.443354 11.667515 2.167702 8.714870 7.551844 9.750718 8.727793 11.630957 2.191939 12.273769 1.095258 10.654505 4.756950 9.812445 5.467369 10.536748 6.672709 9.954853 4.335214 12.308461 2.506806 9.690671 7.763349 10.786207 9.093733 12.261638 2.519050 13.328956 0.000000 0.1721430 0.1378048 0.0821897 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= 342 342 343 343 344 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 26106 NPrTT= 136186 LenC2= 21929 LenP2D= 67863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 3.11D-05 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 341 342 342 343 343 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1228.23190476989 -1228.36082724534 -0.128922475451 -1228.50367088785 -0.142843642516 -1228.52695985933 -0.023288971479 -1228.59065605935 -0.063696200023 -1228.59138820768 -0.000732148324 -1228.59170325365 -0.000315045975 -1228.59183568857 -0.000132434912 -1228.59175650224 0.000079186324 -1228.59152404644 0.000232455806 -1228.59114154902 0.000382497417 -1228.59123960663 -0.000098057613 -1228.59122034121 0.000019265417 -1228.59126210692 -0.000041765704 -1228.59134214722 -0.000080040304 -1228.59134304590 -0.000000898681 -1228.59134304833 -0.000000002423 -1228.59134304865 -0.000000000322 -1228.59134304871 -0.000000000058 -1228.59134304879 -0.000000000083 -1228.59134304887 -0.000000000080 -1228.59134305 21 1.224042852011e+03 -8.543189616175e+03 3.245177076997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403130 IEndB= 403130 NGot= 939524096 MDV= 939264699 LenX= 939264699 LenY= 939137522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34250277e-04 -3.52690503e-02 -3.00933106e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008044737 0.012900076 0.003169024 -0.007969249 0.012880709 0.003158525 0.010207407 -0.009709819 -0.005968922 -0.010202489 -0.009779570 -0.005921565 0.037573593 0.004431512 -0.005029197 -0.037559945 0.004429051 -0.005022091 0.013180822 0.015600708 0.001422869 -0.013147302 0.015663237 0.001383376 -0.001043295 -0.027466416 0.003078805 0.001060206 -0.027548026 0.003063324 -0.008449858 0.027748950 0.000291451 0.008398062 0.027894388 0.000206157 -0.019584714 -0.026344735 0.004825627 0.019510329 -0.026225776 0.004784485 0.006082695 -0.012774614 0.002315020 -0.005912500 -0.012937616 0.002390418 0.015523554 0.002444592 0.001104223 -0.015549237 0.002471597 0.001099355 0.010771446 0.003722133 0.000055713 -0.010744639 0.003686163 0.000097962 -0.002034884 0.018716704 -0.001414329 0.002084300 0.018679521 -0.001377306 0.019559133 -0.000939856 -0.004374445 -0.019684396 -0.000835964 -0.004417655 0.028506491 -0.000456842 -0.000615135 -0.028539835 -0.000431085 -0.000595705 0.026436031 -0.000126573 -0.000097428 -0.026456954 0.000018586 -0.000160687 -0.018435366 0.022729068 -0.001806674 0.018420459 0.022853238 -0.001851977 0.016045180 -0.025799202 0.003262370 -0.016193153 -0.025918956 0.003270987 0.000288388 -0.005047927 0.001458289 -0.000313141 -0.005095465 0.001465730 0.004725345 -0.005705487 -0.002738904 -0.004702770 -0.005704504 -0.002739598 0.005713609 0.005211780 -0.000629795 -0.005713650 0.005202546 -0.000632890 -0.005406757 0.002841016 0.001333579 0.005399510 0.002832802 0.001321638 -0.001304854 -0.006193963 0.001035612 0.001275065 -0.006241581 0.001041888 0.005070768 0.004374784 0.002212378 -0.005042545 0.004334374 0.002198061 0.004771352 -0.004810558 0.000632632 -0.004784210 -0.004851055 0.000629663 0.001489029 0.005781436 -0.002798655 -0.001469790 0.005724923 -0.002790401 0.006973441 -0.001120098 -0.000676848 -0.006865418 -0.001108207 -0.000648956 0.037573593 0.011627146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1228.61871037448 -1228.61880144671 -0.000091072232 -1228.61864964893 0.000151797780 -1228.61865584400 -0.000006195066 -1228.61867255036 -0.000016706363 -1228.61872075241 -0.000048202049 -1228.61873231816 -0.000011565753 -1228.61872425150 0.000008066666 -1228.61868163800 0.000042613498 -1228.61872005446 -0.000038416463 -1228.61878603257 -0.000065978111 -1228.61878512345 0.000000909118 -1228.61878614326 -0.000001019801 -1228.61878615699 -0.000000013738 -1228.61878615784 -0.000000000846 -1228.61878615804 -0.000000000199 -1228.61878615807 -0.000000000031 -1228.61878615808 -0.000000000007 -1228.61878616 18 1.222204538668e+03 -8.484051718472e+03 3.216683162722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403130 IEndB= 403130 NGot= 939524096 MDV= 939264699 LenX= 939264699 LenY= 939137522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.923663 -9.923627 -9.923268 -9.923089 -9.922630 -9.922625 -9.922295 -9.922068 -9.922053 -9.922030 -9.922009 -9.921746 -9.919186 -9.919181 -9.909959 -9.909665 -9.909397 -9.909386 -9.908806 -9.908795 -9.908235 -9.908225 -9.908178 -9.908164 -9.908089 -9.907797 -9.907063 -9.907046 -9.906656 -9.906646 -9.905866 -9.905829 -0.822932 -0.798087 -0.793137 -0.780888 -0.761856 -0.747586 -0.727683 -0.721081 -0.705555 -0.691171 -0.683617 -0.675196 -0.674442 -0.658733 -0.645545 -0.640269 -0.593964 -0.579519 -0.577316 -0.569892 -0.549655 -0.547285 -0.542354 -0.527300 -0.522496 -0.506479 -0.482758 -0.475331 -0.466403 -0.459173 -0.454429 -0.446652 -0.431952 -0.419598 -0.413527 -0.413510 -0.405032 -0.397505 -0.393408 -0.387633 -0.387574 -0.386175 -0.381866 -0.373464 -0.372570 -0.370951 -0.367964 -0.357877 -0.350100 -0.342732 -0.341383 -0.335170 -0.332285 -0.324703 -0.321098 -0.317363 -0.310021 -0.306799 -0.306179 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183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.17431 0.81365 0.74276 0.52853 0.91147 0.91881 0.78081 0.07249 -0.04049 0.20716 1.17431 0.81365 0.74276 0.52842 0.91146 0.91883 0.78083 0.07187 -0.04127 0.20698 1.17430 0.81365 0.74417 0.51279 0.90466 0.91264 0.79034 -0.05872 -0.04262 0.21782 1.17430 0.81365 0.74418 0.51277 0.90474 0.91270 0.79035 -0.05843 -0.04225 0.21773 1.17431 0.81368 0.74738 0.47097 0.92732 0.90439 0.78077 -0.12101 -0.30759 0.22529 1.17431 0.81368 0.74738 0.47100 0.92729 0.90440 0.78078 -0.12088 -0.30764 0.22523 1.17433 0.81372 0.74627 0.49291 0.91416 0.89505 0.79799 -0.18068 -0.01248 0.16284 1.17433 0.81372 0.74626 0.49285 0.91419 0.89516 0.79794 -0.18078 -0.01243 0.16343 1.17432 0.81371 0.74852 0.48034 0.91832 0.91070 0.78024 -0.10867 -0.07818 0.20899 1.17432 0.81371 0.74851 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0.77589 0.09314 0.19536 0.21093 1.17437 0.81397 0.75115 0.57252 0.90456 0.93887 0.77363 0.12392 0.20559 0.23838 1.17437 0.81397 0.75115 0.57252 0.90458 0.93893 0.77353 0.12384 0.20565 0.23846 1.17440 0.81410 0.75265 0.54641 0.91894 0.90369 0.78708 0.00867 0.14925 0.22233 1.17440 0.81410 0.75263 0.54661 0.91897 0.90376 0.78699 0.00877 0.14949 0.22219 1.17440 0.81407 0.75246 0.54892 0.91892 0.93070 0.75856 0.02886 0.11704 0.24077 1.17440 0.81407 0.75246 0.54891 0.91892 0.93070 0.75856 0.02887 0.11705 0.24076 1.17440 0.81411 0.75306 0.53888 0.91193 0.91868 0.77628 0.03988 0.09931 0.23397 1.17440 0.81411 0.75304 0.53905 0.91200 0.91880 0.77608 0.04017 0.09922 0.23397 1.17440 0.81412 0.75310 0.54244 0.92903 0.90845 0.76997 0.15599 -0.02674 0.23202 1.17440 0.81412 0.75310 0.54244 0.92904 0.90852 0.76987 0.15601 -0.02690 0.23216 0.51896 0.24770 0.51896 0.24770 0.51800 0.19234 0.51798 0.19214 0.52004 0.24883 0.52004 0.24884 0.51749 0.19622 0.51748 0.19599 0.51697 0.23448 0.51697 0.23448 0.51619 0.25136 0.51619 0.25134 0.51609 0.25225 0.51609 0.25225 0.51615 0.25410 0.51615 0.25408 0.51610 0.25261 0.51610 0.25262 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.109493 -0.107850 0.030960 0.030254 0.384480 0.384457 0.195894 0.195337 0.151710 0.151718 0.215509 0.215699 -0.837291 -0.837593 0.525884 0.526295 -0.432583 -0.432899 -0.353774 -0.353728 -0.412805 -0.413199 -0.496953 -0.496997 -0.277525 -0.277918 -0.284703 -0.284701 -0.260503 -0.260861 -0.252786 -0.252764 0.233340 0.233346 0.289662 0.289877 0.231125 0.231123 0.286296 0.286526 0.248545 0.248554 0.232456 0.232467 0.231659 0.231658 0.229753 0.229768 0.231290 0.231284 0.00000 -3.20337363e-04 -4.27967850e-02 -1.34600583e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0008 -0.1088 -0.0342 0.1140 -155.4972 -155.9803 -191.4130 -0.0090 0.0002 -0.8501 12.1330 11.6498 -23.7828 -0.0090 0.0002 -0.8501 -0.0635 -25.3572 3.9695 -0.0705 -8.4129 -46.8075 0.0526 17.9204 33.6401 -0.0470 -8448.8922 -6727.4948 -900.5908 0.1375 -0.1091 0.1962 31.5650 -0.0154 59.2330 -2508.7081 -1788.1676 -1422.4090 -73.7284 0.0328 0.3899 0 -1228.6187862 4.911E-9 3.696E-5 9.0205927,8.6613717,-17.6819644,-0.0067129,0.0001773,-0.6320268 C01 [X(C32H18)] -0.0003203 -0.0427968 -0.0134601 @ -0.000021794 0.000019213 0.000013739 0.000017238 0.000026641 0.000001702 -0.000019014 0.000053547 -0.000005677 0.000011372 0.000028201 0.000012199 0.000008653 -0.000014201 -0.000017814 -0.000018195 -0.000012046 -0.000009050 0.000154680 -0.000028390 0.000014648 -0.000144849 -0.000030263 -0.000011763 0.000093734 -0.000063712 0.000010451 -0.000096584 -0.000064272 0.000014719 -0.000030020 0.000117469 -0.000022522 0.000009650 0.000105150 -0.000014537 -0.000005954 -0.000012980 -0.000003656 0.000016625 0.000007368 0.000012695 0.000054834 -0.000073611 0.000008586 -0.000053447 -0.000069388 -0.000010344 -0.000012153 -0.000045213 -0.000060463 0.000049268 0.000017525 0.000029641 -0.000012872 0.000049216 -0.000004854 0.000013891 0.000048562 -0.000009172 -0.000088421 -0.000024312 0.000080897 0.000013029 -0.000035562 -0.000018373 -0.000024100 -0.000008484 0.000004216 0.000024430 -0.000002976 0.000005199 0.000000711 0.000025776 0.000004215 0.000005839 0.000022036 0.000011149 -0.000012827 -0.000020819 0.000006518 0.000012551 -0.000021733 0.000006297 0.000041336 -0.000035296 -0.000014682 -0.000038949 -0.000044445 -0.000016360 0.000024967 0.000050234 -0.000014882 -0.000020546 0.000049181 0.000001055 -0.000001783 -0.000005461 0.000012438 0.000005724 -0.000008086 -0.000000066 0.000058067 -0.000010438 -0.000063173 0.000052100 0.000004782 0.000061034 0.000008814 0.000001826 0.000002636 -0.000009094 0.000002153 0.000001355 -0.000014117 0.000043941 0.000057125 -0.000053348 -0.000027292 -0.000067138 -0.000002151 -0.000009425 0.000001509 0.000000444 -0.000009005 -0.000002465 0.000022822 -0.000003332 -0.000003619 -0.000017846 0.000002745 -0.000009452 0.000013559 -0.000000926 0.000002485 -0.000013411 -0.000001086 0.000002800 -0.000016055 0.000022958 0.000001213 0.000011653 0.000021851 0.000002352 0.000007509 -0.000017777 0.000002336 -0.000005972 -0.000019842 -0.000005149 384.3423999999997 AuxInfo=1/0/N:31,32,29,30,27,28,25,26,23,24,21,22,19,20,17,18,13,14,15,16,11,12,9,10,7,8,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3/rA:50C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4s7;s5;s6s9;s3;s4;s5;s6;s11s13;s12s14;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18s25;s19;s20s27;s21;s22;s23s29;s24s30;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000035837 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C32H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.3423999999997 0 1 AuxInfo=1/0/N:31,32,29,30,27,28,25,26,23,24,21,22,19,20,17,18,13,14,15,16,11,12,9,10,7,8,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3/rA:50C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4s7;s5;s6s9;s3;s4;s5;s6;s11s13;s12s14;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18s25;s19;s20s27;s21;s22;s23s29;s24s30;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28264.inp" -scrdir="/scratch/" chk=000035837-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 000035837 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000160 0.000038 0.007126 0.001577 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.168044e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2816.5452133660 356 840 356 105 105 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 50 50 50 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 0 0 384.3423999999997 AuxInfo=1/0/N:31,32,29,30,27,28,25,26,23,24,21,22,19,20,17,18,13,14,15,16,11,12,9,10,7,8,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3/rA:50C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4s7;s5;s6s9;s3;s4;s5;s6;s11s13;s12s14;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18s25;s19;s20s27;s21;s22;s23s29;s24s30;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.457762 0.000000 1.430641 2.500542 0.000000 2.500460 1.430596 2.885131 0.000000 1.453875 2.518922 2.499872 3.824046 0.000000 2.518999 1.453882 3.824164 2.499809 2.902668 0.000000 2.471967 2.865897 1.466932 2.512602 3.798644 4.314698 0.000000 2.865853 2.471942 2.512622 1.466801 4.314646 3.798613 1.442403 0.000000 2.533035 2.915786 3.842225 4.346266 1.478067 2.517532 4.977416 5.180566 0.000000 2.915867 2.533003 4.346394 3.842137 2.517545 1.478064 5.180612 4.977406 1.430864 0.000000 2.489319 3.804808 1.452967 4.300931 2.889750 4.983699 2.571665 3.847798 4.367563 5.215619 0.000000 3.804888 2.489342 4.301048 1.452847 4.983808 2.889735 3.847653 2.571147 5.215658 4.367552 5.680010 0.000000 2.454819 3.780472 2.846656 4.945966 1.399462 4.291569 4.289048 5.155036 2.514334 3.799388 2.484444 6.195254 0.000000 3.780567 2.454869 4.946087 2.846631 4.291618 1.399492 5.155072 4.288971 3.799433 2.514372 6.195098 2.484411 5.670382 0.000000 2.858056 4.300297 2.491759 5.161548 2.472923 5.164541 3.849758 5.003541 3.832652 4.982252 1.447108 6.505580 1.426458 6.495658 0.000000 4.300434 2.858135 5.161695 2.491704 5.164702 2.472984 5.003482 3.849455 4.982380 3.832735 6.505509 1.447085 6.495823 1.426477 7.082385 0.000000 3.749198 4.260097 2.529849 3.807651 4.926339 5.693559 1.430672 2.468987 6.184592 6.501217 3.066443 5.034126 5.150276 6.514707 4.422747 6.279909 0.000000 4.260244 3.749148 3.807903 2.529398 5.693760 4.926243 2.469184 1.430622 6.501400 6.184689 5.034656 3.064832 6.514993 5.149887 6.280360 4.421658 2.807559 0.000000 3.837764 4.337499 5.017315 5.767054 2.531699 3.813820 6.243725 6.559476 1.425323 2.458056 5.265718 6.606654 2.964828 4.968280 4.391083 6.255677 7.353467 7.870553 0.000000 4.337577 3.837740 5.767183 5.017235 3.813831 2.531700 6.559507 6.243721 2.458059 1.425321 6.606626 5.265654 4.968233 2.964865 6.255549 4.391126 7.870272 7.353566 2.802855 0.000000 3.814367 4.989531 2.550796 5.194494 4.312271 6.260678 3.095236 4.451588 5.787757 6.607048 1.436591 6.509799 3.770536 7.379708 2.464304 7.505895 3.044475 5.402838 6.651162 8.008123 0.000000 4.989787 3.814470 5.194702 2.550480 6.261146 4.312449 4.451092 3.093960 6.607428 5.788012 6.510084 1.436548 7.380337 3.770676 7.506428 2.464416 5.401741 3.040665 8.008516 6.651329 7.097805 0.000000 4.289786 5.724986 3.807761 6.553294 3.773040 6.546405 5.048846 6.301735 4.991233 6.246627 2.493736 7.888296 2.482968 7.878711 1.434314 8.478820 5.367373 7.515857 5.259582 7.436309 2.826368 8.830641 0.000000 5.725201 4.289895 6.553471 3.807642 6.546738 3.773203 6.301574 5.048349 6.246957 4.991487 7.888278 2.493656 7.879084 2.483081 8.478967 1.434315 7.515215 5.365741 7.436671 5.259813 8.830048 2.826443 9.860291 0.000000 4.891092 5.098029 3.817484 4.320155 6.161763 6.487168 2.474362 2.858031 7.316544 7.453930 4.463301 5.288555 6.504045 7.095228 5.823010 6.629092 1.401375 2.438786 8.534443 8.764206 4.316355 5.354954 6.746617 7.712774 0.000000 5.098250 4.891016 4.320589 3.817042 6.487482 6.161610 2.858269 2.474249 7.454142 7.316596 5.289634 4.461801 7.095754 6.503566 6.630008 5.821859 2.438863 1.401353 8.764526 8.534447 5.357231 4.312818 7.714096 6.744851 1.419041 0.000000 4.997188 5.199852 6.278057 6.595736 3.824256 4.329074 7.414872 7.551523 2.469686 2.851018 6.637084 7.218361 4.365446 5.205589 5.791837 6.602216 8.574361 8.803682 1.403075 2.437842 8.032832 8.636881 6.626158 7.608707 9.685171 9.788688 0.000000 5.199916 4.997147 6.595855 6.277961 4.329082 3.824255 7.551539 7.414867 2.851022 2.469685 7.218372 6.637034 5.205544 4.365489 6.602114 5.791902 8.803410 8.574552 2.437843 1.403076 8.636555 8.033057 7.608361 6.626446 9.788427 9.685287 1.418002 0.000000 4.947060 6.224337 3.823615 6.546787 5.137367 7.402982 4.483319 5.849588 6.577740 7.567833 2.473153 7.855995 4.258696 8.581318 2.835756 8.795861 4.302895 6.781655 7.222125 8.921533 1.398768 8.452187 2.438530 10.122460 5.501318 6.644661 8.619889 9.390531 0.000000 6.224664 4.947198 6.547031 3.823319 7.403584 5.137614 5.849098 4.482136 7.568373 6.578121 7.856295 2.473060 8.582103 4.258876 8.796485 2.835848 6.780501 4.299262 8.922122 7.222431 8.452059 1.398768 10.123130 2.438609 6.642211 5.497586 9.391060 8.620290 9.789200 0.000000 5.149239 6.546607 4.326420 7.145901 4.928119 7.538481 5.307844 6.659084 6.249204 7.422546 2.874458 8.482100 3.760312 8.815442 2.462357 9.244896 5.324518 7.734501 6.625422 8.678685 2.455603 9.252857 1.395003 10.606467 6.616771 7.725844 8.001326 8.939728 1.428739 10.573704 0.000000 6.546851 5.149330 7.146075 4.326178 7.538944 4.928304 6.658720 5.306985 7.422990 6.249523 8.482192 2.874328 8.816022 3.760438 9.245255 2.462369 7.733549 5.321910 8.679183 6.625704 9.252394 2.455608 10.606767 1.395024 7.723891 6.613982 8.940197 8.001698 10.573258 1.428757 11.212069 0.000000 3.458184 4.679564 3.939552 5.932218 2.170620 4.950041 5.376990 6.224654 2.751785 4.162740 3.458492 7.119755 1.094132 6.313483 2.158797 7.276838 6.195652 7.584805 2.639764 5.106775 4.619842 8.351376 2.667586 8.622746 7.553226 8.168703 3.974334 5.046162 4.856022 9.504613 4.057705 9.639554 0.000000 4.679679 3.458233 5.932356 3.939525 4.950123 2.170657 6.224694 5.376919 4.162825 2.751853 7.119602 3.458464 6.313510 1.094133 7.276676 2.158818 7.584498 6.195280 5.106869 2.639841 8.350683 4.620032 8.622335 2.667766 8.168145 7.552736 5.046257 3.974422 9.503724 4.856289 9.638889 4.057929 6.818430 0.000000 4.081596 4.890563 2.748694 4.681863 5.021871 6.298538 2.182650 3.456297 6.376740 6.912836 2.758858 5.990598 4.951518 7.262895 4.020720 7.171153 1.092202 3.895340 7.406989 8.295722 2.473929 6.437839 4.740701 8.459318 2.152607 3.420569 8.699713 9.096443 3.538750 7.825855 4.551118 8.747666 5.922031 8.307741 0.000000 4.890727 4.081508 4.682074 2.748031 6.298792 5.021737 3.456502 2.182594 6.913135 6.376922 5.990955 2.756276 7.263200 4.950919 7.171509 4.018989 3.895422 1.092243 8.296186 7.407225 6.438498 2.467522 8.459793 4.738109 3.420625 2.152723 9.096934 8.700103 7.826561 3.532723 8.748313 4.546935 8.308090 5.921471 4.979787 0.000000 4.188427 4.981426 5.145230 6.392563 2.757619 4.699419 6.471202 7.005123 2.186383 3.452276 5.098790 7.371055 2.640801 5.938112 3.997419 7.163180 7.448413 8.335920 1.093396 3.895859 6.405093 8.742827 4.620159 8.398706 8.704428 9.102138 2.150697 3.420421 6.784253 9.739979 6.013586 9.596937 1.966622 6.154867 7.340798 8.873279 0.000000 4.981513 4.188425 6.392700 5.145173 4.699432 2.757625 7.005157 6.471206 3.452278 2.186383 7.371009 5.098674 5.938066 2.640823 7.163040 3.997398 8.335575 7.448436 3.895858 1.093397 8.742389 6.405123 8.398325 4.620286 9.101702 8.704305 3.420420 2.150697 9.739335 6.784382 9.596400 6.013720 6.154774 1.966672 8.872735 7.340934 4.988555 0.000000 4.178643 5.122880 2.797605 5.020860 4.966162 6.492336 2.815542 4.076347 6.419873 7.059413 2.191273 6.246945 4.656210 7.472790 3.456355 7.390327 2.516144 4.820927 7.420668 8.482493 1.092843 6.630306 3.916516 8.645570 3.599375 4.637045 8.771196 9.245374 2.152607 7.975934 3.438626 8.909336 5.583804 8.500459 2.106722 5.867755 7.284486 9.116924 0.000000 5.123167 4.178725 5.021067 2.797132 6.492931 4.966373 4.075515 2.813594 7.059893 6.420191 6.247429 2.191219 7.473632 4.656388 7.391135 3.456500 4.819344 2.510318 8.482997 7.420885 6.630657 1.092877 8.646561 3.916677 4.633786 3.594076 9.245796 8.771489 7.976541 2.152743 8.910277 3.438752 8.501399 5.584059 5.866839 2.097422 9.117489 7.284541 6.025657 0.000000 4.907030 6.321320 4.672478 7.298025 4.089736 6.953148 5.992675 7.185004 5.071249 6.426873 3.478232 8.600980 2.695681 8.308896 2.182834 9.050969 6.380652 8.443632 5.037698 7.477395 3.922534 9.628994 1.096487 10.422204 7.764678 8.703333 6.325236 7.446858 3.438895 10.884847 2.167195 11.262651 2.413104 8.949899 5.760882 9.350422 4.230742 8.499545 5.012002 9.527633 0.000000 6.321585 4.907188 7.298244 4.672421 6.953524 4.089957 7.184934 5.992325 6.427278 5.071588 8.600954 3.478170 8.309285 2.695837 9.051094 2.182836 8.443095 6.379362 7.477852 5.038053 9.628314 3.922616 10.422128 1.096487 8.702191 7.763215 7.447323 6.325655 10.884036 3.438977 11.262223 2.167223 8.950328 2.413356 9.350004 5.758854 8.500014 4.231007 9.526535 5.012185 10.894127 0.000000 5.847115 6.153446 4.693663 5.413447 7.041098 7.543006 3.462254 3.952895 8.240074 8.456209 5.117572 6.364343 7.247642 8.174745 6.447093 7.708318 2.167157 3.432242 9.398495 9.767292 4.749122 6.358263 7.211887 8.767071 1.095367 2.186387 10.578923 10.746605 5.756734 7.602110 6.921015 8.726218 8.259905 9.242239 2.476005 4.323920 9.489860 10.131019 3.997201 5.580087 8.236536 9.762179 0.000000 6.153715 5.847042 5.413914 4.693173 7.543401 7.040935 3.953141 3.462161 8.456511 8.240176 6.365487 5.115774 8.175376 7.247062 7.709345 6.445667 3.432330 2.167149 9.767745 9.398553 6.360635 4.744754 8.768553 7.209632 2.186416 1.095366 10.746999 10.579135 7.604753 5.751885 8.728373 6.917397 9.242926 8.259305 4.323855 2.476167 10.131617 9.489758 5.583394 3.990764 9.763495 8.234643 2.523200 0.000000 5.965039 6.265826 7.180623 7.670859 4.700642 5.424258 8.369174 8.583921 3.458475 3.946220 7.401199 8.313477 5.010762 6.278593 6.415300 7.683337 9.473561 9.840722 2.170106 3.432783 8.762874 9.731813 7.073436 8.656018 10.616177 10.783753 1.095250 2.186030 9.223869 10.478431 8.466912 9.999830 4.414136 6.057707 9.518930 10.158205 2.473130 4.325263 9.570043 10.334491 6.615523 8.442131 11.472699 11.747310 0.000000 6.265893 5.965004 7.670981 7.180533 5.424266 4.700643 8.583934 8.369174 3.946224 3.458474 8.313489 7.401123 6.278547 5.010800 7.683233 6.415341 9.840400 9.473747 3.432784 2.170106 9.731474 8.763043 8.655656 7.073695 10.783431 10.616259 2.186031 1.095250 10.477872 9.224210 9.999331 8.467245 6.057611 4.414216 10.157630 9.519336 4.325264 2.473130 10.334050 9.570270 8.441647 6.615926 11.746828 11.472877 2.524083 0.000000 5.919684 7.126787 4.709998 7.304287 6.203607 8.357152 5.148640 6.487653 7.650859 8.601925 3.461529 8.564309 5.351146 9.481120 3.930073 9.589519 4.753007 7.274246 8.312895 9.969115 2.162546 9.020206 3.427405 10.875281 5.779269 6.980400 9.708943 10.468150 1.095516 10.342364 2.189162 11.221595 5.929638 10.431672 3.954790 8.332051 7.868551 10.761276 2.472458 8.439294 4.340973 11.684855 5.874958 7.859142 10.309087 11.556157 0.000000 7.127216 5.919871 7.304612 4.709682 8.357942 6.203927 6.487073 5.147269 8.602638 7.651361 8.564795 3.461447 9.482169 5.351370 9.590418 3.930178 7.272903 4.748706 9.969903 8.313309 9.020285 2.162544 10.876307 3.427490 6.977439 5.774658 10.468865 9.709487 10.342660 1.095515 11.222403 2.189188 10.432868 5.929968 8.331276 3.947758 10.762147 7.868744 8.438821 2.472632 11.686069 4.341069 7.855916 5.868782 11.556919 10.309559 10.804499 0.000000 6.216801 7.620862 5.421575 8.236884 5.897908 8.571548 6.379037 7.740487 7.150722 8.378724 3.969560 9.563692 4.647092 9.857462 3.458001 10.312806 6.309998 8.788043 7.385992 9.586904 3.443359 10.318331 2.167697 11.667121 7.554858 8.716990 8.727310 9.750118 2.191938 11.631409 1.095259 12.273718 4.756690 10.653699 5.471655 9.813139 6.672516 10.536077 4.335078 9.955868 2.506792 12.307906 7.767328 9.693043 9.093288 10.785563 2.519040 12.262495 0.000000 7.621153 6.216913 8.237089 5.421333 8.572099 5.898129 7.740102 6.378147 8.379265 7.151114 9.563827 3.969430 9.858156 4.647235 10.313254 3.458006 8.787023 6.307278 9.587526 7.386356 10.317855 3.443355 11.667515 2.167702 8.714870 7.551845 9.750717 8.727793 11.630957 2.191939 12.273769 1.095259 10.654505 4.756950 9.812446 5.467370 10.536749 6.672710 9.954854 4.335215 12.308461 2.506806 9.690671 7.763350 10.786207 9.093733 12.261638 2.519050 13.328957 0.000000 C32H18 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.3423999999997 AuxInfo=1/0/N:31,32,29,30,27,28,25,26,23,24,21,22,19,20,17,18,13,14,15,16,11,12,9,10,7,8,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3/rA:50C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4s7;s5;s6s9;s3;s4;s5;s6;s11s13;s12s14;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18s25;s19;s20s27;s21;s22;s23s29;s24s30;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1721430 0.1378048 0.0821897 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= 26106 NPrTT= 136186 LenC2= 21929 LenP2D= 67863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 3.11D-05 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 341 342 342 343 343 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1228.29643339817 -1228.41204623331 -0.115612835144 -1228.52909238347 -0.117046150156 -1228.56227547292 -0.033183089448 -1228.61793150468 -0.055656031765 -1228.61860341341 -0.000671908731 -1228.61881523478 -0.000211821370 -1228.61889848012 -0.000083245340 -1228.61885261821 0.000045861910 -1228.61872965538 0.000122962836 -1228.61870959288 0.000020062495 -1228.61872335241 -0.000013759525 -1228.61872012887 0.000003223537 -1228.61870345442 0.000016674447 -1228.61864113136 0.000062323065 -1228.61871157269 -0.000070441331 -1228.61877749524 -0.000065922552 -1228.61878214750 -0.000004652260 -1228.61878221705 -0.000000069548 -1228.61878221824 -0.000000001194 -1228.61878221890 -0.000000000663 -1228.61878221884 0.000000000068 -1228.61878221891 -0.000000000072 -1228.61878222 23 1.222204561375e+03 -8.484051711904e+03 3.216683154944e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 403714 IEndB= 403714 NGot= 939524096 MDV= 939264115 LenX= 939264115 LenY= 939136938 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523236 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.64D-14 1.00D-09 XBig12= 2.50D+03 3.66D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.64D-14 1.00D-09 XBig12= 3.37D+02 3.13D+00. 150 vectors produced by pass 2 Test12= 2.64D-14 1.00D-09 XBig12= 2.69D+00 9.55D-02. 150 vectors produced by pass 3 Test12= 2.64D-14 1.00D-09 XBig12= 1.31D-03 1.79D-03. 122 vectors produced by pass 4 Test12= 2.64D-14 1.00D-09 XBig12= 3.30D-07 3.21D-05. 21 vectors produced by pass 5 Test12= 2.64D-14 1.00D-09 XBig12= 7.24D-11 4.48D-07. 3 vectors produced by pass 6 Test12= 2.64D-14 1.00D-09 XBig12= 3.47D-14 2.37D-08. 1 vectors produced by pass 7 Test12= 2.64D-14 1.00D-09 XBig12= 8.19D-17 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 747 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 413.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 584.420 0.015 493.131 -0.028 3.899 163.238 1318.591 0.0381069 .440 -0.150 13.442 283.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15465.100S Fri May 5 12:27:59 2017 -9.92366 -9.92363 -9.92327 -9.92309 -9.92263 -9.92262 -9.92229 -9.92207 -9.92205 -9.92203 -9.92201 -9.92175 -9.91919 -9.91918 -9.90996 -9.90966 -9.90940 -9.90939 -9.90881 -9.90879 -9.90823 -9.90822 -9.90818 -9.90816 -9.90809 -9.90780 -9.90706 -9.90705 -9.90665 -9.90664 -9.90587 -9.90583 -0.82293 -0.79809 -0.79314 -0.78089 -0.76186 -0.74759 -0.72768 -0.72108 -0.70556 -0.69117 -0.68362 -0.67520 -0.67444 -0.65873 -0.64554 -0.64027 -0.59396 -0.57952 -0.57732 -0.56989 -0.54966 -0.54728 -0.54235 -0.52730 -0.52250 -0.50648 -0.48276 -0.47533 -0.46640 -0.45917 -0.45443 -0.44665 -0.43195 -0.41960 -0.41353 -0.41351 -0.40503 -0.39750 -0.39341 -0.38763 -0.38757 -0.38617 -0.38187 -0.37346 -0.37257 -0.37095 -0.36796 -0.35788 -0.35010 -0.34273 -0.34138 -0.33517 -0.33229 -0.32470 -0.32110 -0.31736 -0.31002 -0.30680 -0.30618 -0.29652 -0.29309 -0.28029 -0.27889 -0.27188 -0.26695 -0.24951 -0.24018 -0.23020 -0.22967 -0.22456 -0.20593 -0.18525 -0.17888 -0.09105 -0.08677 -0.06625 -0.04619 -0.04516 -0.03884 -0.02979 -0.01352 0.00292 0.00989 0.04208 0.06234 0.08855 0.08991 0.09269 0.09795 0.10087 0.10516 0.11405 0.11478 0.11788 0.12019 0.12914 0.12924 0.13306 0.13571 0.13969 0.14207 0.15118 0.15383 0.15651 0.16481 0.16830 0.18510 0.19306 0.20013 0.20126 0.20520 0.20694 0.20945 0.21085 0.21425 0.21574 0.21815 0.22236 0.22555 0.22634 0.23087 0.23989 0.24211 0.24906 0.25037 0.25574 0.25589 0.25978 0.26968 0.27234 0.27332 0.27978 0.28585 0.28595 0.29219 0.29625 0.29996 0.30034 0.30216 0.30722 0.31754 0.32015 0.32238 0.32354 0.33312 0.33521 0.33783 0.33809 0.34152 0.34467 0.34810 0.35021 0.35457 0.35526 0.36401 0.36453 0.36831 0.36974 0.36995 0.37421 0.37789 0.37829 0.38507 0.38917 0.39153 0.39400 0.39417 0.39669 0.40102 0.40445 0.40749 0.40821 0.41077 0.41272 0.41959 0.42617 0.42760 0.42819 0.43353 0.43501 0.44496 0.44909 0.46018 0.46028 0.46982 0.47120 0.47613 0.48613 0.49174 0.49556 0.50182 0.50352 0.51164 0.51875 0.52239 0.52550 0.53322 0.53613 0.54614 0.55452 0.56081 0.56157 0.56936 0.57309 0.58248 0.58498 0.58667 0.59461 0.60712 0.61116 0.62645 0.62664 0.62952 0.63872 0.64126 0.65284 0.65819 0.65904 0.66458 0.66952 0.67986 0.68424 0.69377 0.69635 0.70943 0.71444 0.71627 0.71890 0.73577 0.76290 0.78127 0.81505 0.82024 0.85108 0.85913 0.87284 0.87322 0.87845 0.89354 0.91351 0.91726 0.94170 0.94954 0.95478 0.96560 0.96615 0.97544 0.97580 0.98336 0.99237 0.99363 0.99392 0.99660 1.00960 1.01723 1.01867 1.04104 1.07058 1.07082 1.08521 1.11087 1.11145 1.13438 1.13657 1.15240 1.15902 1.18552 1.19093 1.20088 1.20205 1.21729 1.21742 1.24068 1.24812 1.25441 1.26022 1.26756 1.27109 1.27650 1.30144 1.30880 1.32178 1.32278 1.35453 1.36089 1.36645 1.41641 1.44115 1.48109 1.48669 1.50811 1.51733 22.23615 22.43050 22.43264 22.45833 22.47909 22.52775 22.56162 22.57168 22.57184 22.58034 22.58162 22.58621 22.64258 22.64591 22.66552 22.66800 22.67300 22.69407 22.69494 22.71118 22.73879 22.74682 22.75098 22.76307 22.78321 22.78729 22.79169 22.79667 22.80607 22.82045 22.82556 22.83742 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.109503 -0.107867 0.030955 0.030252 0.384510 0.384487 0.195887 0.195328 0.151702 0.151710 0.215502 0.215690 -0.837289 -0.837592 0.525907 0.526317 -0.432572 -0.432887 -0.353779 -0.353732 -0.412815 -0.413209 -0.496967 -0.497010 -0.277528 -0.277922 -0.284701 -0.284701 -0.260502 -0.260859 -0.252783 -0.252761 0.233338 0.233344 0.289656 0.289871 0.231127 0.231125 0.286301 0.286531 0.248549 0.248559 0.232458 0.232469 0.231658 0.231657 0.229752 0.229767 0.231287 0.231281 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.109503 -0.107867 0.030955 0.030252 0.384510 0.384487 0.195887 0.195328 0.151702 0.151710 0.215502 0.215690 -0.603950 -0.604248 0.525907 0.526317 -0.142916 -0.143015 -0.122652 -0.122607 -0.126514 -0.126678 -0.248418 -0.248451 -0.045070 -0.045453 -0.053043 -0.053043 -0.030750 -0.031092 -0.021496 -0.021480 0.00000 2.98256329e-04 4.26720524e-02 -1.38949322e-02 5.84419825e+02 1.47770464e-02 4.93131131e+02 -2.75392730e-02 3.89851302e+00 1.63237901e+02 -9.7455 -6.4796 -6.0155 -0.0004 0.0003 0.0005 32.7592 59.2745 64.0483 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7544 59.2711 64.0461 85.1442 100.6616 121.3281 132.9371 134.2443 185.2579 188.8432 225.0228 236.4354 269.9750 278.4023 299.4810 305.7524 314.6907 326.3701 361.9696 362.3001 378.8150 423.0564 433.6077 449.2829 459.5062 482.7057 494.7873 512.8790 539.7686 549.6582 553.1172 554.3370 563.9275 583.4980 613.5312 614.5785 622.8996 626.5704 638.3826 656.4419 665.4401 680.3451 696.4917 726.0286 744.8426 757.7058 763.7145 765.6068 772.3969 781.3714 786.3157 797.6503 805.0000 826.9110 832.9428 861.6047 864.5829 865.8330 873.0035 888.7906 901.3808 906.1873 918.5188 953.0240 955.2940 957.8670 962.7353 971.1824 977.5998 983.4396 986.0900 989.4127 1004.0900 1008.4547 1031.9650 1033.8776 1054.3967 1059.2963 1064.0116 1105.5520 1122.2779 1127.0824 1140.1562 1170.8223 1175.5667 1176.3814 1184.0842 1185.1897 1199.2026 1223.0549 1225.1604 1252.4657 1257.1443 1282.5877 1293.6892 1296.1370 1314.4614 1326.9298 1337.9493 1363.0187 1374.0719 1384.5011 1385.3495 1391.3691 1412.5310 1413.2313 1419.9737 1423.7620 1429.2291 1438.8271 1452.5018 1469.3479 1475.8542 1482.9613 1503.0093 1505.7272 1534.3699 1566.2274 1572.1506 1576.6278 1595.8760 1599.6864 1607.8097 1612.9773 1618.9477 1627.7897 3121.1456 3121.2299 3129.7427 3130.0333 3134.4782 3134.5573 3140.2409 3143.3204 3147.9527 3149.7736 3154.3840 3155.3536 3160.5277 3165.1467 3168.1534 3170.5989 3173.3345 3177.4949 5.4323 4.1932 5.5898 3.8967 4.4334 4.4828 5.0817 4.6315 5.5686 5.0237 4.8175 4.6428 4.5544 5.6701 4.6823 5.0723 5.7961 6.0677 6.3230 5.1000 5.1477 3.4846 5.4122 4.0588 3.5942 3.6582 3.4455 6.7695 3.2781 4.1905 3.4181 5.6710 6.7081 7.2009 5.2589 5.7431 3.6795 5.4457 6.5238 6.3214 5.5235 6.5660 3.1267 4.4132 3.4672 1.8894 1.3967 1.4998 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