Gaussian 09 GINC-KIMIK2030 CBGUSER 000239661 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.19019999999983 0 1 AuxInfo=1/0/N:19,20,21,22,11,9,12,10,15,16,17,18,5,6,7,8,13,14,3,4,1,2/E:(1,2,3,4)(5,7)(6,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,7.3,17.3,18.3,19.1,20.1/rA:50OOO1O1CCCCCCC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s5;s6s11;s1s3s7;s2s4s8;s1;s2;s15;s16;s17;s17;s18;s18;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8442.inp" -scrdir="/scratch/" chk=000239661.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239661 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 13 15 14 16 13 14 7 9 11 23 8 10 12 24 8 13 25 14 26 10 27 28 29 30 12 31 32 17 33 34 18 35 36 19 20 37 21 22 38 39 40 41 42 43 44 45 46 47 48 49 50 1.3745 1.4618 1.3742 1.4637 1.2095 1.2096 1.562 1.551 1.516 1.1095 1.5618 1.5509 1.516 1.1108 1.55 1.5149 1.1244 1.5141 1.1285 1.5438 1.1041 1.1043 1.1043 1.1042 1.3407 1.0779 1.0789 1.5384 1.1033 1.1034 1.539 1.1038 1.1032 1.5312 1.5301 1.1216 1.53 1.532 1.1217 1.0952 1.0961 1.0967 1.095 1.0949 1.0982 1.1007 1.0954 1.0945 1.0956 1.0952 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 7 7 7 9 9 11 8 8 8 10 10 12 5 5 5 8 8 13 6 6 6 7 7 14 5 5 5 10 10 27 6 6 6 9 9 29 5 5 12 6 6 11 1 1 3 2 2 4 1 1 1 17 17 33 2 2 2 18 18 35 15 15 15 19 19 20 16 16 16 21 21 22 17 17 17 39 39 40 17 17 17 42 42 43 18 18 18 45 45 46 18 18 18 48 48 49 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 15 16 9 11 23 11 23 23 10 12 24 12 24 24 8 13 25 13 25 25 7 14 26 14 26 26 10 27 28 27 28 28 9 29 30 29 30 30 12 31 31 11 32 32 3 7 7 4 8 8 17 33 34 33 34 34 18 35 36 35 36 36 19 20 37 20 37 37 21 22 38 22 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 118.0978 118.6084 109.1268 106.1938 109.8969 107.7882 110.9785 112.6858 107.0998 108.4067 110.0216 107.5923 111.2656 112.2642 109.4577 110.5725 108.1044 110.6795 110.199 107.7792 109.2962 109.6177 108.3268 114.0021 109.2553 106.1687 109.8094 110.2769 109.4421 110.5443 110.4412 106.2689 109.6063 109.4628 110.2631 110.5239 110.6433 106.2917 114.2044 119.33 126.4655 114.4571 119.0973 126.4443 122.0743 108.6764 129.2489 121.8958 110.6534 127.4307 109.8027 108.7506 101.1673 112.2728 113.3485 110.8605 108.33 101.0992 109.4547 113.3438 113.3903 110.4454 109.2605 110.7599 107.7877 111.4763 108.7805 108.6811 110.9864 109.9444 107.4223 111.0651 108.6199 108.6943 112.1062 111.6337 110.8372 107.8644 107.0737 107.0723 112.058 111.3433 110.6679 107.4985 107.3472 107.7188 111.2368 112.0693 111.4763 106.7132 107.6248 107.4632 111.9192 111.7849 110.8199 107.8962 106.9653 107.2061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 13 16 16 14 14 14 9 9 9 11 11 11 23 23 23 7 7 7 11 11 11 23 23 23 7 7 9 9 23 23 10 10 10 12 12 12 24 24 24 8 8 8 12 12 12 24 24 24 8 8 10 10 24 24 5 5 5 13 13 13 25 25 25 5 5 8 8 25 25 6 6 7 7 26 26 5 5 5 27 27 27 28 28 28 5 5 31 31 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36 36 15 15 15 20 20 20 37 37 37 15 15 15 19 19 19 37 37 37 16 16 16 22 22 22 38 38 38 16 16 16 21 21 21 38 38 38 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 13 13 15 15 15 14 14 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 3 7 17 33 34 4 8 18 35 36 8 13 25 8 13 25 8 13 25 10 27 28 10 27 28 10 27 28 12 31 12 31 12 31 7 14 26 7 14 26 7 14 26 9 29 30 9 29 30 9 29 30 11 32 11 32 11 32 6 14 26 6 14 26 6 14 26 1 3 1 3 1 3 2 4 2 4 2 4 6 29 30 6 29 30 6 29 30 6 32 6 32 19 20 37 19 20 37 19 20 37 21 22 38 21 22 38 21 22 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 1.3948 -178.8321 79.9012 -43.3048 -160.0693 -1.4588 177.0234 -91.8404 148.7942 32.2541 56.6322 -65.5519 176.6832 -59.3075 178.5084 60.7436 178.5372 56.3532 -61.4117 -60.4858 61.5687 178.1279 54.429 176.4836 -66.9572 178.2649 -59.6806 56.8786 58.824 -121.1966 -58.0161 121.9633 179.1887 -0.8319 -64.373 170.0121 54.5772 51.4535 -74.1614 170.4037 174.5642 48.9493 -66.4856 60.8087 -177.8179 -61.2267 -55.558 65.8154 -177.5934 -178.9189 -57.5455 59.0457 -57.9069 122.4799 57.5995 -122.0138 -179.6523 0.7344 5.2511 128.296 -113.121 127.3712 -109.584 8.999 -113.5091 9.5357 128.1187 -68.8803 110.8714 169.6548 -10.5934 49.0837 -131.1646 144.0857 -37.537 21.216 -160.4067 -99.1127 79.2646 0.9018 -119.8304 122.7096 -120.9933 118.2745 0.8145 121.6868 0.9546 -116.5054 0.5416 -179.8784 -179.436 0.1439 -174.4158 62.4089 -56.3648 -53.3061 -176.4815 64.7448 73.2727 -49.9027 -168.6764 95.875 -140.8458 -22.7314 -152.7877 -29.5085 88.6059 -25.8322 97.447 -144.4386 -60.0503 61.1005 -179.6325 62.6984 -176.1508 -56.8838 -177.4774 -56.3266 62.9404 67.0083 -172.5507 -52.7731 -54.8772 65.5639 -174.6586 -174.7601 -54.3191 65.4585 -49.3714 70.0009 -169.5021 -172.0042 -52.6318 67.8652 68.5096 -172.118 -51.621 -59.5421 61.625 -178.8508 63.691 -175.1419 -55.6177 -176.8672 -55.7002 63.8241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 17766 NPrTT= 88956 LenC2= 15674 LenP2D= 48355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.10D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00157 0.00266 0.00284 0.00335 0.00351 0.00357 0.00364 0.00435 0.00546 0.00683 0.00962 0.01148 0.01662 0.01915 0.01955 0.02240 0.02376 0.02575 0.03253 0.03510 0.03574 0.03697 0.04237 0.04317 0.04476 0.04573 0.04621 0.04670 0.04763 0.04886 0.04949 0.04957 0.04992 0.05046 0.05160 0.05329 0.05345 0.05402 0.05440 0.05468 0.05495 0.05534 0.05538 0.05573 0.05578 0.05591 0.05672 0.05758 0.06101 0.06282 0.07624 0.07709 0.07729 0.07808 0.08670 0.09446 0.09555 0.11145 0.11596 0.11852 0.12369 0.13207 0.13810 0.14276 0.15245 0.15570 0.15860 0.15943 0.15983 0.16000 0.16005 0.16012 0.16014 0.16025 0.16043 0.16061 0.16154 0.16179 0.16362 0.16626 0.16713 0.16795 0.17119 0.19205 0.22397 0.23144 0.23578 0.24040 0.24484 0.25078 0.25332 0.25632 0.25821 0.26199 0.26901 0.27480 0.28005 0.28213 0.28605 0.29037 0.29269 0.29313 0.29660 0.29925 0.30551 0.30586 0.30718 0.31031 0.31156 0.31656 0.31807 0.32541 0.32729 0.32898 0.33206 0.33215 0.33224 0.33248 0.33330 0.33338 0.33365 0.33544 0.33878 0.34016 0.34055 0.34123 0.34189 0.34197 0.34223 0.34238 0.34254 0.34316 0.34384 0.34985 0.36145 0.36272 0.37201 0.45781 0.49892 0.50291 0.51325 0.83308 0.99739 RFO step: Lambda=-3.56544002D-08. 1 2 0.00148943 0.00000061 0.00000032 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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1.89124 1.90068 1.94435 1.90344 1.87835 1.94556 1.89409 1.89625 1.93823 1.94757 1.92764 1.88762 1.87792 1.88240 1.93318 1.93131 1.93927 1.88208 1.88590 1.89024 1.93712 1.93162 1.93262 1.88653 1.89259 1.88161 1.93537 1.95129 1.92836 1.88505 1.87823 1.88298 0.04042 -3.13054 1.49280 -0.64248 -2.69613 -0.03103 3.06390 -2.98688 1.17929 -0.86929 0.96924 -1.18392 3.06402 -1.07053 3.05949 1.02425 3.09170 0.93853 -1.09670 -1.08770 1.03699 3.08009 0.92512 3.04981 -1.19027 3.09328 -1.06522 0.97788 1.02418 -2.10555 -1.01948 2.13397 3.10906 -0.02067 -1.16751 2.89830 0.86995 0.85932 -1.35806 2.89678 3.01224 0.79487 -1.23348 1.04684 -3.11719 -1.06905 -0.99931 1.11985 -3.11519 3.13026 -1.03377 1.01437 -1.00748 2.14587 1.00373 -2.12611 -3.13401 0.01934 0.14318 2.34783 -1.90203 2.28998 -1.78856 0.24478 -1.90714 0.29751 2.33084 -1.40333 1.70762 2.76250 -0.40973 0.63381 -2.53842 2.90912 -0.28124 0.72369 -2.46667 -1.32377 1.76906 0.05342 -2.04705 2.15599 -2.06137 2.12134 0.04120 2.14576 0.04528 -2.03486 0.02333 -3.13040 -3.13051 -0.00105 -3.08352 1.04272 -1.03960 -0.97098 -3.12792 1.07294 1.18608 -0.97087 -3.05319 1.08400 -3.04438 -0.99032 -3.12544 -0.97063 1.08343 -0.99623 1.15857 -3.07055 -1.07315 1.03437 3.12806 1.08476 -3.09091 -0.99722 -3.10624 -0.99873 1.09496 1.12816 -3.06871 -0.96816 -1.00179 1.08452 -3.09811 -3.08840 -1.00208 1.09847 -0.99432 1.10034 -3.09728 -3.12497 -1.03030 1.05526 1.07057 -3.11795 -1.03239 -1.08129 1.02351 3.12089 1.07280 -3.10558 -1.00821 -3.12402 -1.01922 1.07815 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.006379 0.001489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.566278e-08 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 2 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 13 15 14 16 13 14 7 9 11 23 8 10 12 24 8 13 25 14 26 10 27 28 29 30 12 31 32 17 33 34 18 35 36 19 20 37 21 22 38 39 40 41 42 43 44 45 46 47 48 49 50 1.3959 1.4955 1.3984 1.4929 1.2551 1.2526 1.5841 1.565 1.5204 1.1035 1.5636 1.5653 1.5211 1.1019 1.5626 1.5218 1.1019 1.5242 1.1114 1.5639 1.1054 1.1042 1.1042 1.1064 1.3621 1.0952 1.0945 1.541 1.1049 1.1038 1.5353 1.106 1.1068 1.5474 1.5451 1.108 1.5456 1.5478 1.1091 1.1074 1.1058 1.1049 1.1075 1.1056 1.1043 1.1038 1.1074 1.1056 1.107 1.1061 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 13 14 7 7 7 9 9 11 8 8 8 10 10 12 5 5 5 8 8 13 6 6 6 7 7 14 5 5 5 10 10 27 6 6 6 9 9 29 5 5 12 6 6 11 1 1 3 2 2 4 1 1 1 17 17 33 2 2 2 18 18 35 15 15 15 19 19 20 16 16 16 21 21 22 17 17 17 39 39 40 17 17 17 42 42 43 18 18 18 45 45 46 18 18 18 48 48 49 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 15 16 9 11 23 11 23 23 10 12 24 12 24 24 8 13 25 13 25 25 7 14 26 14 26 26 10 27 28 27 28 28 9 29 30 29 30 30 12 31 31 11 32 32 3 7 7 4 8 8 17 33 34 33 34 34 18 35 36 35 36 36 19 20 37 20 37 37 21 22 38 22 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 116.5476 116.7477 108.9752 106.2194 109.2515 108.641 111.1465 112.4411 106.3481 109.4174 109.6084 107.7539 111.3762 112.1479 108.318 111.2735 107.1429 111.8725 111.1735 106.9742 109.9877 112.0568 107.9626 113.3522 107.2681 105.8779 109.4082 109.8021 108.708 110.7423 110.8706 107.2643 109.3572 109.1065 109.346 110.8678 110.5978 107.5262 114.104 121.5139 124.3782 114.0839 121.5599 124.3523 123.1532 110.2005 126.6226 122.7813 110.7286 126.4297 111.4012 108.5964 103.7726 110.8394 111.4139 110.5803 107.6123 108.178 108.5534 112.0908 111.9314 108.3533 108.8472 111.6467 107.3882 111.552 108.3667 108.9003 111.3982 109.0573 107.6235 111.471 108.5259 108.6499 111.0484 111.5902 110.4466 108.1536 107.5969 107.8529 110.7602 110.6572 111.1155 107.8363 108.0508 108.3029 110.9865 110.6709 110.7367 108.0904 108.4354 107.8095 110.8843 111.8045 110.4877 108.008 107.6139 107.885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 13 13 13 16 16 14 14 14 9 9 9 11 11 11 23 23 23 7 7 7 11 11 11 23 23 23 7 7 9 9 23 23 10 10 10 12 12 12 24 24 24 8 8 8 12 12 12 24 24 24 8 8 10 10 24 24 5 5 5 13 13 13 25 25 25 5 5 8 8 25 25 6 6 7 7 26 26 5 5 5 27 27 27 28 28 28 5 5 31 31 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36 36 15 15 15 20 20 20 37 37 37 15 15 15 19 19 19 37 37 37 16 16 16 22 22 22 38 38 38 16 16 16 21 21 21 38 38 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 13 13 15 15 15 14 14 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 3 7 17 33 34 4 8 18 35 36 8 13 25 8 13 25 8 13 25 10 27 28 10 27 28 10 27 28 12 31 12 31 12 31 7 14 26 7 14 26 7 14 26 9 29 30 9 29 30 9 29 30 11 32 11 32 11 32 6 14 26 6 14 26 6 14 26 1 3 1 3 1 3 2 4 2 4 2 4 6 29 30 6 29 30 6 29 30 6 32 6 32 19 20 37 19 20 37 19 20 37 21 22 38 21 22 38 21 22 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 2.2914 -179.3751 85.564 -36.7809 -154.4482 -1.7776 175.561 -171.1283 67.5705 -49.8032 55.5022 -67.8665 175.521 -61.3722 175.259 58.6466 177.1143 53.7456 -62.8669 -62.333 59.3998 176.4621 52.9893 174.7221 -68.2157 177.2138 -61.0534 56.0088 58.6791 -120.6329 -58.4188 122.2692 178.1288 -1.1832 -66.9248 166.0282 49.8172 49.2009 -77.8462 165.9429 172.5624 45.5154 -70.6956 59.9663 -178.6164 -61.2684 -57.2723 64.1449 -178.5071 179.3319 -59.2508 58.0972 -57.727 122.9556 57.5018 -121.8157 -179.574 1.1085 8.2505 134.5699 -108.9251 131.2571 -102.4234 14.0815 -109.2144 17.105 133.61 -80.4413 97.8202 158.2442 -23.4943 36.2743 -145.4642 166.6643 -16.1168 41.4488 -141.3323 -75.8712 101.3476 3.0869 -117.2591 123.5602 -118.0781 121.5759 2.3952 122.9732 2.6272 -116.5535 1.3519 -179.3526 -179.3587 -0.0632 -176.7152 59.7063 -59.5995 -55.6724 -179.251 61.4432 67.9212 -55.6573 -174.9631 62.1486 -174.3957 -56.7032 -179.0294 -55.5736 62.1189 -57.0408 66.4149 -175.8926 -61.4728 59.2789 179.24 62.1621 -177.0861 -57.125 -177.9638 -57.212 62.7491 64.6306 -175.8323 -55.4763 -57.404 62.1332 -177.5109 -176.9629 -57.4257 62.9302 -56.9473 63.0651 -177.4376 -179.0182 -59.0059 60.4915 61.3638 -178.6239 -59.1265 -61.9371 58.662 178.8333 61.4753 -177.9256 -57.7543 -178.9801 -58.381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19019999999983 AuxInfo=1/0/N:19,20,21,22,11,9,12,10,15,16,17,18,5,6,7,8,13,14,3,4,1,2/E:(1,2,3,4)(5,7)(6,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,7.3,17.3,18.3,19.1,20.1/rA:50OOO1O1CCCCCCC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s5;s6s11;s1s3s7;s2s4s8;s1;s2;s15;s16;s17;s17;s18;s18;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.161726 0.000000 2.262180 3.946164 0.000000 5.782245 2.260072 4.926617 0.000000 2.954934 4.029268 3.463431 4.688537 0.000000 4.772415 3.639818 4.035102 2.922131 2.589939 0.000000 2.348987 2.678920 2.465036 3.712522 1.562016 2.538058 0.000000 3.711520 2.376648 2.881814 2.445734 2.540730 1.561849 1.549978 0.000000 3.714449 5.015846 3.512617 5.196235 1.551000 2.528940 2.536362 2.935564 0.000000 4.716702 4.842426 3.872130 4.362913 2.532152 1.550932 2.977067 2.503851 1.543791 0.000000 4.275041 4.115242 4.742891 4.373330 1.516027 2.403883 2.461518 2.887732 2.478027 2.862187 0.000000 5.050698 3.915625 4.967806 3.481920 2.400523 1.515980 2.846579 2.496566 2.865752 2.474841 1.340711 0.000000 1.374459 3.432747 1.209471 4.697077 2.529425 3.672026 1.514943 2.521095 3.035118 3.675989 3.820438 4.269712 0.000000 4.579368 1.374183 3.894290 1.209567 3.717880 2.513885 2.569821 1.514057 4.381324 3.844125 3.661495 3.078954 3.539861 0.000000 1.461848 5.299986 2.718273 6.971691 4.304910 6.049789 3.730426 4.941807 4.797011 5.821504 5.694820 6.460745 2.432851 5.788404 0.000000 5.392884 1.463731 5.240534 2.726554 5.417890 4.880552 4.121654 3.755260 6.455347 6.201238 5.319149 5.035397 4.798135 2.440721 6.415501 0.000000 2.455124 5.205505 3.201673 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7.750658 5.801689 3.520885 2.744172 6.423099 5.273292 3.939331 4.719499 7.233987 7.822905 7.389691 6.834124 6.154841 5.505055 7.329419 7.360374 0.000000 6.004153 2.122527 5.520403 2.608747 6.288360 5.153371 4.872127 4.066926 6.981505 6.424649 6.322902 5.746250 5.309206 2.663012 6.863068 1.106784 6.380765 2.202603 7.659446 6.186715 2.798324 2.831072 7.000614 5.000669 4.605173 4.208187 7.173717 8.008009 7.256096 6.387853 7.034057 6.017336 7.288751 7.725121 1.794208 0.000000 2.722607 4.186067 2.835544 6.325536 5.484979 6.368458 4.239967 4.898830 6.008807 6.550191 6.669187 7.059304 2.968624 5.150453 2.150093 4.962023 1.107979 4.333066 2.168522 2.173469 3.550081 5.677250 5.463924 7.014752 4.301693 4.537469 5.416334 6.944663 7.648020 6.319623 7.338042 8.003965 2.504316 3.084659 5.776385 5.564762 0.000000 4.572702 2.624127 5.185794 4.679785 6.125117 6.299049 4.666542 4.875324 7.210349 7.326997 6.491468 6.562560 4.640939 3.988902 5.148182 2.149049 4.375913 1.109118 5.641868 3.591190 2.169908 2.173452 6.367152 6.671007 3.989815 5.129958 7.217706 8.184677 8.321501 7.433469 6.958300 7.084877 5.931498 5.756309 2.526873 3.091166 3.956917 0.000000 4.186115 7.052077 5.133240 9.221951 7.265876 8.863813 6.479835 7.549215 7.791289 8.762190 8.575949 9.322131 5.128707 8.003000 2.779090 7.783390 2.202630 6.943391 1.107383 2.838977 6.297736 8.063375 6.792504 9.682643 6.452408 7.282275 7.053158 8.457510 9.787784 8.617091 9.002649 10.320969 3.082440 2.653154 8.435528 8.519344 3.099920 6.283220 0.000000 4.147578 6.641835 4.206352 8.667063 6.991491 8.219860 6.118664 6.920848 7.215944 7.994864 8.387795 8.945932 4.627581 7.466487 2.768570 7.464218 2.208301 6.755651 1.105840 3.526163 5.809610 7.984035 6.731530 8.936123 6.351655 6.413270 6.351439 7.964665 9.025961 7.645023 9.005923 9.977911 2.518629 3.218284 8.283792 8.012595 2.509528 6.344769 1.792276 0.000000 4.685422 6.545788 5.118682 8.770116 7.742299 8.871640 6.650357 7.421609 8.243868 8.940057 8.986709 9.508696 5.312734 7.627480 3.482678 7.044915 2.193124 6.024882 1.104916 2.788655 5.124337 7.017659 7.500619 9.535752 6.617269 7.030983 7.524533 9.072109 10.020357 8.663204 9.542560 10.463155 3.749346 3.841055 7.824266 7.648234 2.527926 5.561618 1.785203 1.786870 0.000000 3.445560 5.720803 5.184663 7.952496 6.420135 8.041805 5.518332 6.686902 7.420820 8.343280 7.410021 8.185966 4.622522 6.815684 2.851927 6.249070 2.197003 5.387098 2.796116 1.107469 5.307738 6.385226 5.946076 8.868577 5.060213 6.775733 7.018661 8.128160 9.369892 8.460490 7.663253 9.045040 3.851661 2.640444 6.640367 7.187976 3.100526 4.459632 2.626200 3.830264 3.105465 0.000000 3.989626 5.021538 5.093226 7.348581 6.880164 7.961541 5.643520 6.458674 7.809740 8.437088 7.808063 8.316555 4.754976 6.295163 3.513651 5.256523 2.194318 4.120032 2.831517 1.105642 3.820495 5.005178 6.679381 8.616449 5.207419 6.416978 7.408368 8.682422 9.517725 8.411793 8.225192 9.126826 4.361590 3.825984 5.806039 6.078684 2.502788 3.368701 3.231919 3.831183 2.611777 1.788585 0.000000 2.641118 3.968970 4.233302 6.200349 5.286484 6.564251 4.146172 5.157803 6.389325 7.092413 6.122460 6.726539 3.518895 5.102348 2.783409 4.504421 2.199141 3.807722 3.521639 1.104334 3.951710 4.965428 5.055959 7.314892 3.570109 5.346885 6.150142 7.214225 8.130826 7.248373 6.470000 7.527976 3.809644 3.073267 4.884104 5.475001 2.544722 2.870839 3.837602 4.379913 3.818239 1.789963 1.791336 0.000000 4.239962 2.586112 3.727875 4.598016 5.928737 5.766710 4.359350 4.236996 6.513998 6.464931 6.668043 6.581383 3.827776 3.731146 4.498764 2.784619 3.648507 2.197607 4.701725 3.803479 1.103821 3.520388 6.330054 6.047564 4.282331 3.913863 6.239561 7.594150 7.526738 6.203095 7.442087 7.293699 4.857758 5.452282 3.816049 3.105082 2.693180 2.527605 5.659582 5.016268 4.622856 4.909065 3.623411 3.551345 0.000000 5.993442 3.401064 5.328969 4.860394 7.358879 6.700833 5.784633 5.307161 7.903789 7.581743 7.881092 7.555006 5.491710 4.409956 6.279129 2.829953 5.322384 2.196306 6.206361 5.303050 1.107409 2.806563 7.883893 6.713498 5.656134 4.987346 7.722082 9.000540 8.568313 7.262937 8.662842 8.090079 6.614432 7.215622 3.840237 2.632259 4.376163 3.097971 7.185917 6.509260 5.901867 6.382380 4.860105 5.042776 1.789948 0.000000 5.459537 3.925780 5.356383 5.921913 7.494677 7.451073 5.932133 5.924664 8.214401 8.228171 8.173437 8.139281 5.376564 5.215703 5.468914 3.507398 4.236666 2.195775 4.983727 3.954325 1.105593 2.818685 7.779448 7.701497 5.643747 5.690649 7.932427 9.274459 9.286805 7.994518 8.837712 8.777761 5.974391 6.264552 4.372167 3.829022 3.504311 2.510160 5.868215 5.502828 4.528791 4.964570 3.284895 3.904046 1.792375 1.788191 0.000000 7.381829 4.172773 7.287051 5.190667 8.434676 7.709379 6.935409 6.481196 9.291157 8.932874 8.558128 8.176878 7.069851 5.155949 7.915043 2.781252 6.982112 2.200648 8.012038 6.410017 2.829998 1.106997 8.944230 7.638448 6.447945 6.566984 9.364077 10.328151 9.824564 8.868674 9.128512 8.436246 8.504683 8.671245 3.100381 2.649028 6.274361 3.102311 8.822824 8.562567 7.659346 7.332803 5.874371 5.893432 3.835884 2.627569 3.201280 0.000000 7.007466 4.110085 7.446738 5.255303 8.019958 7.657550 6.636560 6.469071 9.121888 8.955161 8.005336 7.800748 6.934524 5.155404 7.671763 2.768019 6.858525 2.211601 8.020697 5.971620 3.528294 1.106124 8.398242 7.745314 5.903915 6.819811 9.303221 10.079240 9.828793 9.099735 8.383801 8.008218 8.439079 8.252227 2.538528 3.202183 6.383313 2.525690 8.662049 8.732242 7.769494 6.729678 5.541659 5.280632 4.381210 3.835716 3.827467 1.790543 0.000000 6.972506 4.625909 7.310403 6.216202 8.582885 8.393085 7.082784 7.014501 9.579832 9.507654 8.864704 8.753241 6.994449 5.879073 7.296329 3.480405 6.191015 2.193957 7.094383 5.351829 2.793357 1.104807 8.883654 8.540242 6.467289 7.124763 9.555454 10.593971 10.479394 9.489591 9.336782 9.134620 8.019873 7.909684 3.766944 3.841000 5.690488 2.527382 7.779923 7.809158 6.637181 6.147268 4.648592 4.968593 3.815040 3.131707 2.602403 1.784997 1.787377 0.000000 0.3061233 0.2241630 0.1456198 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= 267 267 267 267 267 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 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 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 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 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 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= 17766 NPrTT= 88956 LenC2= 15725 LenP2D= 48536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.05D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 267 267 268 268 269 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1001.74530999458 -1001.75764163630 -0.012331641724 -1002.10153026724 -0.343888630943 -1000.81966320175 1.281867065496 -1002.15074442330 -1.331081221557 -1002.28938432030 -0.138639896993 -1002.29136347428 -0.001979153985 -1002.29144141113 -0.000077936852 -1002.29148319572 -0.000041784590 -1002.29149137857 -0.000008182841 -1002.29162638020 -0.000135001636 -1002.29162720673 -0.000000826527 -1002.29162697925 0.000000227482 -1002.29162740839 -0.000000429139 -1002.29162742215 -0.000000013768 -1002.29162742459 -0.000000002440 -1002.29162742485 -0.000000000252 -1002.29162742484 0.000000000006 -1002.29162742 18 9.982916088431e+02 -6.269103223817e+03 2.303022747431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.77518374e-01 5.83059268e-01 -7.88889139e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007330398 -0.002449803 -0.020140206 0.002327682 0.014050330 -0.009230932 0.012409849 0.008164459 0.067979149 -0.024996798 -0.056273836 0.029479014 -0.002462521 0.003512947 -0.007261778 -0.001650911 -0.004389193 0.007225864 0.008140187 -0.006026916 -0.003621708 -0.003709525 0.000820025 0.009637874 -0.002539614 0.009998550 -0.000024379 -0.006266207 -0.001074518 0.008312378 0.005558381 0.016010598 -0.007156065 -0.001256767 -0.011360704 0.015312697 -0.012025240 -0.013263619 -0.053729805 0.011587877 0.047952903 -0.018887808 0.001274263 0.002760326 -0.000530998 0.005252900 0.003694177 -0.006317502 -0.000991480 -0.000771632 0.005873269 0.003430420 0.001382289 -0.001380175 0.003268873 -0.000211147 0.004576209 -0.001874240 -0.006154674 -0.002122888 -0.006237203 0.001157254 0.009135546 0.005505600 0.001413348 0.001802791 -0.000082627 -0.003727675 0.002943512 0.001840094 0.003850151 -0.003547867 -0.006297963 0.008017287 0.010780326 -0.003199201 -0.002640202 -0.009327378 0.001635530 0.001266221 -0.000002682 0.000414300 0.000110746 -0.001527478 -0.000354151 -0.001152376 -0.000450769 0.002069530 -0.000914701 0.001344474 -0.004807770 -0.003259272 -0.011135020 -0.006070397 -0.008338220 -0.005531848 0.002159160 0.001906000 0.001774626 0.005948974 0.004844392 0.002044931 0.004618185 -0.004951420 0.000534749 0.001127147 -0.002191354 0.000812557 -0.000821898 0.007070591 -0.005382502 -0.001510203 -0.006780985 -0.005018798 -0.001018905 0.005037441 -0.005971478 -0.002560996 0.002550733 0.005538251 0.005401017 -0.002283477 0.000315074 0.000543231 0.006774263 -0.004560643 0.006268018 -0.002549708 0.001723255 -0.002379770 -0.003565399 -0.001573814 -0.000626822 0.000239939 0.000873342 0.000665446 -0.006552275 -0.004160218 0.006107394 0.000815682 0.004725105 -0.002032544 -0.006610934 -0.002948926 0.001426492 0.004569284 -0.005546365 0.004123601 -0.000475896 0.004345039 0.067979149 0.011382570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1002.31189710354 -1002.31191171551 -0.000014611974 -1002.31191161768 0.000000097824 -1002.31191176635 -0.000000148666 -1002.31191178455 -0.000000018197 -1002.31191178965 -0.000000005100 -1002.31191178988 -0.000000000233 -1002.31191178989 -0.000000000010 -1002.31191179 8 9.972562550804e+02 -6.252545265194e+03 2.295365458928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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= 38226 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803394 -18.800154 -18.759860 -18.755233 -10.024861 -10.021509 -9.950582 -9.949051 -9.921582 -9.918456 -9.914479 -9.910656 -9.909562 -9.905077 -9.894503 -9.893487 -9.891874 -9.891282 -9.889659 -9.889330 -9.882822 -9.881011 -1.004919 -1.001245 -0.927933 -0.924286 -0.793733 -0.736801 -0.735414 -0.701667 -0.692152 -0.666901 -0.644250 -0.629766 -0.617640 -0.616520 -0.581852 -0.548248 -0.531665 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0.313908 0.319517 0.321748 0.325893 0.335757 0.340459 0.341517 0.346071 0.350548 0.351054 0.360761 0.366785 0.371267 0.377512 0.387802 0.391263 0.401333 0.405356 0.408902 0.417019 0.429651 0.439065 0.440774 0.448709 0.454186 0.458458 0.465706 0.468549 0.475767 0.484230 0.494804 0.495648 0.503285 0.505293 0.514895 0.525107 0.539652 0.544176 0.556616 0.576414 0.580794 0.595080 0.610761 0.625384 0.644551 0.660929 0.670831 0.708314 0.734742 0.742185 0.768938 0.777906 0.784892 0.816390 0.821101 0.840878 0.850542 0.872516 0.876403 0.883677 0.910802 0.927263 0.935516 0.942338 0.947754 0.953865 0.963353 0.966593 0.980136 1.005769 1.012820 1.014786 1.022248 1.047165 1.049379 1.052652 1.060722 1.067235 1.091210 1.098659 1.104165 1.112367 1.121833 1.136088 1.143548 1.148089 1.152564 1.156412 1.165976 1.190083 1.220138 1.222256 1.228235 1.235700 1.247084 1.255202 1.273887 1.287165 1.302888 1.339831 1.347805 1.358373 1.368397 1.487054 1.526980 1.666983 1.689279 1.720495 1.778514 1.806690 22.365987 22.460151 22.474201 22.482850 22.499736 22.585506 22.591226 22.596818 22.630740 22.631795 22.638851 22.647080 22.665009 22.668320 22.690191 22.695672 22.700559 22.738307 41.518445 41.526050 41.567802 41.576877 29.115345 29.115413 29.116759 29.116875 15.956027 15.955982 15.958435 15.958608 15.955904 15.955683 15.958203 15.959101 15.959179 15.958017 15.954958 15.956430 15.957993 15.957863 15.957157 15.957127 15.957113 15.957043 2.478487 2.488210 2.811065 2.811603 1.330831 1.423885 1.425842 1.515957 1.484654 1.482423 1.614486 1.611114 1.340923 1.345898 1.601311 1.507669 1.430960 1.473740 1.410522 1.560696 1.444679 1.203839 1.262776 1.238653 1.101963 1.294695 1.353570 1.594654 1.713031 1.592258 1.252345 1.277657 1.576464 1.266490 1.258385 1.273833 1.245748 1.282926 1.215149 1.134816 1.231867 1.138301 1.160351 1.314596 1.331166 1.555420 1.583571 1.498220 1.461873 1.339929 1.429076 1.316989 1.546561 1.487464 1.505916 1.415082 1.478619 2.250351 2.138922 2.185962 2.400422 1.428051 2.226850 2.269560 1.500799 2.014204 1.992315 1.111124 1.235887 1.299521 1.125039 1.067390 1.138811 1.148132 1.206555 1.215010 1.152741 1.147272 1.153949 1.217591 1.160659 1.219038 1.142236 1.304799 1.386545 1.163467 1.356138 1.201227 1.136179 1.592065 1.588489 1.492633 1.678679 1.322396 1.436095 1.132205 1.262428 1.098991 1.365730 1.549776 1.434519 1.484442 1.306246 1.428314 1.717726 1.576051 1.477108 1.548443 1.532588 1.570636 1.497792 1.563827 1.569882 1.928072 1.522843 1.473329 1.429614 1.515774 1.477706 1.404919 1.624181 1.335665 1.583513 1.402757 1.581477 1.370660 1.517126 1.621843 1.641744 1.713991 1.765881 1.751291 1.525375 1.739376 1.455606 2.131022 1.738938 1.569941 1.839026 2.092288 2.282670 2.201682 2.121905 2.030929 2.150114 2.704615 2.338171 2.170326 2.039656 2.306117 2.286624 2.219178 2.217190 2.103275 2.127732 2.245722 2.393699 2.302733 2.277857 1.968451 2.140976 2.026916 1.848929 1.927319 1.947812 1.944100 1.977036 2.255231 3.168807 2.067802 2.325379 2.484190 2.303278 2.531611 2.556140 2.540617 2.606368 2.805941 2.874486 2.769468 2.791784 2.806734 2.744507 2.918867 2.886133 3.015625 3.036092 3.043837 2.855915 2.923548 2.962788 2.970863 2.869855 2.882475 2.797148 2.785512 2.822402 2.661383 2.753214 2.847191 2.727282 2.936155 2.723633 3.043760 2.865537 2.655140 2.687271 2.701049 2.744744 2.701646 2.815946 2.701194 2.734108 2.786746 2.878185 2.787006 2.683540 2.789897 3.003151 2.790434 2.942859 2.930179 2.829314 3.020531 2.966769 3.155068 3.193948 3.508930 4.873801 5.040550 5.339615 5.357722 57.409923 57.400974 57.410534 57.409108 57.402489 57.404285 57.398990 57.399835 57.396661 57.401996 57.396966 57.405116 57.375605 57.375634 57.395039 57.397882 57.397085 57.374567 105.848860 105.848549 105.839767 105.838308 9.972562550804D+02 PT24462.200S Sun Feb 4 14:47:55 2018 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 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.248262 -0.261251 -0.204109 -0.214211 -0.232008 -0.209824 -0.270121 -0.292058 -0.477384 -0.483933 -0.222432 -0.232565 0.182546 0.200939 -0.321315 -0.312739 -0.041910 -0.013885 -0.721891 -0.706255 -0.727969 -0.732578 0.257542 0.261898 0.318626 0.287257 0.232477 0.226202 0.229899 0.229257 0.237945 0.244521 0.225640 0.216887 0.214650 0.233643 0.242140 0.220650 0.209855 0.225932 0.221925 0.205051 0.218608 0.238971 0.269863 0.206785 0.211239 0.214818 0.219897 0.221038 0.00000 -10.02151 -9.95058 -9.94905 -9.92158 -9.91846 -9.91448 -9.91066 -9.90956 -9.90508 -9.89450 -9.89349 -9.89187 -9.89128 -9.88966 -9.88933 -9.88282 -9.88101 -1.00492 -1.00124 -0.92793 -0.92429 -0.79373 -0.73680 -0.73541 -0.70167 -0.69215 -0.66690 -0.64425 -0.62977 -0.61764 -0.61652 -0.58185 -0.54825 -0.53167 -0.52497 -0.51260 -0.50091 -0.48970 -0.46546 -0.45960 -0.43877 -0.43421 -0.42700 -0.42286 -0.41142 -0.40491 -0.40438 -0.39643 -0.38683 -0.37796 -0.37117 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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 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|49 H 1S|2S|50 H 1S|2S 1.13240 0.85925 0.95004 0.90593 1.11531 1.11812 1.18096 0.32933 0.31110 0.35856 1.13239 0.85928 0.94830 0.90504 1.01867 1.15270 1.24622 0.19908 0.36526 0.45311 1.13252 0.85915 0.97419 0.85670 1.15733 1.16370 1.05882 0.41200 0.40737 0.22349 1.13253 0.85915 0.97601 0.85592 1.25597 1.09497 1.02672 0.41766 0.23361 0.38184 1.17435 0.81403 0.72282 0.64008 0.83426 0.89418 0.88095 0.03664 0.13286 0.09839 1.17431 0.81409 0.72173 0.63309 0.83538 0.90647 0.88192 0.06058 0.12337 0.06231 1.17432 0.81390 0.72424 0.64327 0.87086 0.85345 0.90233 0.06842 0.07359 0.14584 1.17429 0.81393 0.71944 0.64298 0.87290 0.84919 0.91592 0.04703 0.04010 0.17045 1.17431 0.81420 0.72292 0.63692 0.90597 0.88377 0.86093 0.18292 0.16854 0.11116 1.17433 0.81418 0.72440 0.63693 0.91569 0.83570 0.89333 0.23315 0.06483 0.18769 1.17444 0.81407 0.75147 0.50689 0.79968 0.86959 0.91638 0.18910 0.04682 0.15291 1.17446 0.81408 0.75369 0.51199 0.79991 0.90360 0.87615 0.22177 0.13860 0.02291 1.17467 0.81379 0.80743 0.26451 0.79048 0.80228 0.83325 0.12775 0.10631 0.06344 1.17467 0.81378 0.80645 0.26088 0.79916 0.91368 0.71347 0.08204 0.06806 0.17246 1.17446 0.81408 0.74934 0.62672 0.81188 0.80344 0.95580 0.05859 0.11523 0.19846 1.17446 0.81411 0.74961 0.61735 0.82927 0.77350 0.96958 0.03462 0.07210 0.20194 1.17434 0.81418 0.72873 0.53234 0.84304 0.88232 0.88835 0.01385 0.09151 0.09208 1.17433 0.81415 0.72589 0.54765 0.84267 0.87901 0.89240 0.03027 0.07388 0.10110 1.17426 0.81433 0.72383 0.69953 0.89868 0.89112 0.91294 0.19969 0.17559 0.20981 1.17426 0.81434 0.72510 0.69051 0.91259 0.91192 0.87918 0.21538 0.20258 0.15490 1.17426 0.81433 0.72473 0.69489 0.91829 0.91452 0.87151 0.21989 0.20704 0.14852 1.17426 0.81433 0.72413 0.69678 0.89995 0.88498 0.91740 0.20243 0.16500 0.21915 0.51718 0.23596 0.51544 0.22686 0.51151 0.19111 0.50380 0.20690 0.51531 0.24663 0.51583 0.26426 0.51618 0.25524 0.51507 0.25835 0.51461 0.25563 0.51440 0.24948 0.51083 0.25822 0.51476 0.26956 0.51402 0.26255 0.51109 0.27127 0.51486 0.24575 0.51476 0.27167 0.50983 0.28588 0.51053 0.26741 0.51003 0.26929 0.50985 0.29057 0.51085 0.27951 0.50952 0.25517 0.50940 0.24688 0.50962 0.28799 0.51112 0.28192 0.50948 0.28129 0.51085 0.27390 0.51041 0.26815 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 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.261013 -0.280048 -0.245274 -0.234385 -0.228564 -0.213251 -0.270237 -0.246224 -0.461640 -0.480224 -0.221349 -0.217171 0.216089 0.195350 -0.307997 -0.236526 -0.060736 -0.081351 -0.699776 -0.680765 -0.687969 -0.698407 0.246862 0.257699 0.297372 0.289301 0.238062 0.219908 0.228577 0.226585 0.229761 0.236122 0.230954 0.215673 0.223432 0.217635 0.239384 0.213571 0.204289 0.222064 0.220683 0.199573 0.209640 0.235316 0.243723 0.202387 0.206968 0.209236 0.215248 0.221443 0.00000 8.11434981e-01 6.39132094e-01 -5.59820268e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0625 1.6245 -1.4229 2.9862 -123.7017 -132.8737 -135.0920 -4.9896 0.2738 -1.4011 6.8540 -2.3179 -4.5362 -4.9896 0.2738 -1.4011 -39.7979 55.0993 -14.2654 25.3921 6.4516 -1.1519 -25.4926 -7.8086 -14.1400 -1.1461 -5748.7609 -3964.0371 -742.7580 -18.0822 -4.3735 -100.5034 5.2249 12.6603 -9.5829 -1595.4110 -1083.0001 -770.9982 2.4128 6.7889 -12.8725 0 -1002.3119118 9.282E-9 1.112E-5 5.0958143,-1.7232818,-3.3725325,-3.7096771,0.2035801,-1.0416642 C01 [X(C18H28O4)] 0.811435 0.6391321 -0.5598203 @ -0.000026610 0.000009016 0.000020293 -0.000013290 -0.000003809 0.000012107 -0.000008221 0.000022683 0.000017580 0.000014614 0.000005077 0.000005576 -0.000002331 0.000012377 -0.000006526 0.000002371 0.000001186 0.000014155 -0.000027841 -0.000004526 0.000038634 0.000009970 0.000023700 -0.000022523 0.000006791 -0.000008891 0.000012310 -0.000007657 -0.000008629 0.000001009 -0.000010433 -0.000010694 0.000002457 -0.000009523 -0.000001652 0.000000696 0.000040921 -0.000029366 -0.000024386 -0.000003247 -0.000027833 -0.000037374 0.000005543 -0.000008593 0.000001836 0.000021723 -0.000004937 -0.000001602 -0.000003889 0.000000256 -0.000008982 -0.000009651 -0.000019483 0.000000588 0.000000564 -0.000000731 0.000008949 -0.000006196 0.000010709 -0.000003548 -0.000012288 -0.000017892 -0.000010347 0.000004405 0.000010613 0.000007624 0.000001213 0.000001593 0.000011731 0.000002204 -0.000004612 -0.000006614 0.000005988 -0.000002120 -0.000001413 0.000009161 0.000004084 0.000003348 -0.000001396 0.000000247 0.000011078 0.000001724 -0.000001079 0.000007074 0.000004788 -0.000002896 0.000006676 0.000004566 -0.000007575 0.000003765 -0.000003073 0.000002021 0.000008040 0.000000970 0.000002688 0.000002962 -0.000002240 -0.000004517 0.000008986 -0.000001055 0.000007424 0.000007164 0.000000562 0.000007621 -0.000016426 -0.000000840 0.000007901 -0.000016408 0.000003276 -0.000001642 0.000006452 0.000001484 0.000004150 -0.000007745 0.000001700 0.000004589 0.000008260 -0.000001822 -0.000002318 0.000003436 -0.000003991 0.000000289 0.000003323 0.000002057 0.000001137 0.000000831 -0.000005480 0.000007290 -0.000002458 -0.000001945 0.000010346 0.000007735 0.000006361 0.000005740 -0.000004031 0.000010635 0.000002643 -0.000009259 0.000000403 0.000002270 -0.000010535 0.000003703 0.000002488 -0.000024853 -0.000000928 0.000001293 -0.000014140 -0.000003752 0.000002363 -0.000015504 280.19019999999983 AuxInfo=1/0/N:19,20,21,22,11,9,12,10,15,16,17,18,5,6,7,8,13,14,3,4,1,2/E:(1,2,3,4)(5,7)(6,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,7.3,17.3,18.3,19.1,20.1/rA:50OOO1O1CCCCCCC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s5;s6s11;s1s3s7;s2s4s8;s1;s2;s15;s16;s17;s17;s18;s18;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000239661 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H28O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:19,20,21,22,11,9,12,10,15,16,17,18,5,6,7,8,13,14,3,4,1,2/E:(1,2,3,4)(5,7)(6,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,7.3,17.3,18.3,19.1,20.1/rA:50OOO1O1CCCCCCC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s5;s6s11;s1s3s7;s2s4s8;s1;s2;s15;s16;s17;s17;s18;s18;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10427.inp" -scrdir="/scratch/" chk=000239661-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 000239661 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000260 0.000054 0.099830 0.024506 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.272774e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1957.6116375341 276 640 276 84 84 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 0 280.19019999999983 AuxInfo=1/0/N:19,20,21,22,11,9,12,10,15,16,17,18,5,6,7,8,13,14,3,4,1,2/E:(1,2,3,4)(5,7)(6,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,7.3,17.3,18.3,19.1,20.1/rA:50OOO1O1CCCCCCC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s5;s6s11;s1s3s7;s2s4s8;s1;s2;s15;s16;s17;s17;s18;s18;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.975999 0.000000 2.332368 3.765988 0.000000 5.709439 2.328328 5.091895 0.000000 3.146775 4.297859 3.419658 4.662161 0.000000 4.894224 3.780458 4.067229 2.908905 2.603947 0.000000 2.394086 2.813831 2.483960 3.697083 1.584105 2.560632 0.000000 3.746338 2.405703 2.928486 2.481848 2.550877 1.563609 1.562581 0.000000 3.983549 5.133964 3.418134 5.204608 1.564975 2.553132 2.563342 2.929395 0.000000 4.956418 4.909981 3.861893 4.385639 2.553707 1.565256 3.020987 2.504530 1.563881 0.000000 4.399518 4.557253 4.734109 4.317256 1.520370 2.420765 2.483210 2.916491 2.506336 2.881115 0.000000 5.161109 4.296384 4.991030 3.406769 2.420400 1.521115 2.870404 2.517949 2.907563 2.493160 1.362102 0.000000 1.395894 3.296512 1.255073 4.733659 2.564130 3.740021 1.521850 2.555290 3.101058 3.783202 3.850597 4.319177 0.000000 4.475751 1.398377 3.917517 1.252573 3.778021 2.560855 2.579327 1.524193 4.413337 3.874025 3.781547 3.190412 3.503738 0.000000 1.495475 5.013972 2.765999 6.929916 4.494230 6.181405 3.789161 4.982089 5.060130 6.065894 5.839780 6.591528 2.459871 5.678587 0.000000 5.209584 1.492874 5.116698 2.762925 5.711793 5.016729 4.269723 3.795992 6.599036 6.275260 5.789972 5.427156 4.704235 2.462365 6.109578 0.000000 2.508601 4.855267 3.361601 7.027780 5.587078 6.881400 4.531289 5.475831 6.222056 6.992695 6.810073 7.395674 3.245318 5.818511 1.541030 5.650604 0.000000 5.194032 2.443942 5.340735 4.256730 6.486212 6.220871 4.961525 4.821595 7.422141 7.313755 6.800372 6.654137 4.987437 3.742072 5.776454 1.535306 4.970829 0.000000 3.852923 6.294037 4.410665 8.456132 6.910352 8.235160 5.959257 6.861075 7.371656 8.185324 8.220411 8.828556 4.562269 7.256339 2.511940 7.006379 1.547389 6.175239 0.000000 3.006945 4.782677 4.428423 7.062719 5.983084 7.319674 4.878436 5.883951 6.931520 7.693799 6.975541 7.602334 3.953816 5.929643 2.553174 5.300522 1.545085 4.427728 2.556998 0.000000 5.120448 2.947813 4.812212 4.840044 6.759565 6.472006 5.176605 4.981697 7.448331 7.329928 7.345587 7.195513 4.810687 4.179264 5.391789 2.545138 4.399501 1.545633 5.380516 4.238220 0.000000 6.664491 3.810585 6.880258 5.189797 7.910170 7.511005 6.425929 6.209685 8.892418 8.709305 8.075122 7.857170 6.527012 4.964539 7.190947 2.510936 6.259066 1.547832 7.334740 5.523226 2.556586 0.000000 2.843506 4.924509 3.726623 5.597484 1.103462 3.706972 2.209005 3.510187 2.216471 3.525791 2.193171 3.370496 2.756722 4.643298 4.095684 6.302880 5.345247 6.888791 6.597352 5.687873 7.167114 8.310222 0.000000 5.833641 4.063890 4.781295 2.607208 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3.874628 3.372297 3.925515 3.342006 2.176142 1.094463 5.356483 3.687063 7.616582 5.778926 8.360010 7.117570 9.822883 8.461421 7.797086 8.176306 4.338072 2.510969 4.000853 4.311762 4.947436 4.223433 3.339650 4.271341 2.598096 0.000000 2.123937 5.470584 2.440254 7.214105 4.613997 6.177737 4.042879 5.084341 4.828096 5.816823 6.073839 6.758034 2.582746 5.970827 1.104896 6.658946 2.192494 6.421071 2.725720 3.516344 5.851613 7.880848 4.292222 7.043380 4.437930 4.751469 4.002479 5.507808 6.803524 5.658353 6.672753 7.827424 0.000000 2.059346 5.831181 3.758064 7.731022 4.876028 6.876713 4.426022 5.779326 5.540348 6.720178 6.173206 7.094529 3.286177 6.491687 1.103841 6.889655 2.198944 6.515118 2.835843 2.788107 6.266363 7.862131 4.243008 7.837680 4.418788 5.764918 4.956974 6.092368 7.672600 6.822527 6.504706 8.101004 1.815685 0.000000 5.659797 2.117123 5.856181 2.820153 5.857873 5.201307 4.575185 4.180961 6.893943 6.587767 5.679385 5.317866 5.259565 2.783837 6.692402 1.106032 6.335258 2.204019 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2.173452 6.367152 6.671007 3.989815 5.129957 7.217706 8.184677 8.321500 7.433469 6.958300 7.084877 5.931499 5.756309 2.526873 3.091165 3.956917 0.000000 4.186115 7.052078 5.133240 9.221951 7.265876 8.863814 6.479836 7.549215 7.791289 8.762189 8.575949 9.322131 5.128706 8.003000 2.779090 7.783390 2.202630 6.943391 1.107382 2.838978 6.297736 8.063375 6.792504 9.682642 6.452408 7.282275 7.053158 8.457510 9.787784 8.617091 9.002649 10.320970 3.082439 2.653153 8.435528 8.519345 3.099921 6.283221 0.000000 4.147578 6.641835 4.206352 8.667064 6.991491 8.219860 6.118665 6.920848 7.215945 7.994864 8.387795 8.945932 4.627581 7.466487 2.768570 7.464218 2.208301 6.755651 1.105839 3.526163 5.809610 7.984034 6.731530 8.936122 6.351655 6.413270 6.351439 7.964666 9.025962 7.645023 9.005923 9.977911 2.518630 3.218283 8.283792 8.012595 2.509528 6.344770 1.792276 0.000000 4.685421 6.545788 5.118682 8.770116 7.742298 8.871640 6.650357 7.421609 8.243868 8.940057 8.986708 9.508695 5.312733 7.627480 3.482678 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7.883893 6.713498 5.656134 4.987346 7.722082 9.000540 8.568314 7.262937 8.662843 8.090080 6.614432 7.215621 3.840237 2.632259 4.376162 3.097970 7.185917 6.509259 5.901867 6.382379 4.860104 5.042776 1.789948 0.000000 5.459538 3.925780 5.356384 5.921914 7.494677 7.451073 5.932134 5.924665 8.214401 8.228171 8.173437 8.139281 5.376565 5.215704 5.468915 3.507398 4.236666 2.195775 4.983728 3.954326 1.105593 2.818685 7.779448 7.701497 5.643748 5.690649 7.932428 9.274459 9.286806 7.994518 8.837713 8.777762 5.974392 6.264553 4.372167 3.829023 3.504312 2.510160 5.868216 5.502828 4.528791 4.964570 3.284895 3.904047 1.792376 1.788191 0.000000 7.381829 4.172773 7.287052 5.190667 8.434676 7.709379 6.935409 6.481196 9.291158 8.932874 8.558128 8.176878 7.069852 5.155949 7.915044 2.781252 6.982112 2.200648 8.012039 6.410017 2.829998 1.106997 8.944231 7.638448 6.447946 6.566984 9.364077 10.328151 9.824564 8.868674 9.128513 8.436247 8.504684 8.671245 3.100382 2.649028 6.274361 3.102311 8.822825 8.562567 7.659347 7.332803 5.874372 5.893433 3.835884 2.627570 3.201280 0.000000 7.007467 4.110085 7.446739 5.255303 8.019959 7.657550 6.636560 6.469072 9.121888 8.955161 8.005336 7.800748 6.934524 5.155404 7.671764 2.768018 6.858526 2.211601 8.020697 5.971620 3.528294 1.106124 8.398243 7.745314 5.903916 6.819810 9.303222 10.079240 9.828793 9.099735 8.383802 8.008218 8.439080 8.252227 2.538528 3.202183 6.383313 2.525690 8.662050 8.732242 7.769494 6.729678 5.541660 5.280633 4.381210 3.835716 3.827467 1.790543 0.000000 6.972506 4.625909 7.310404 6.216203 8.582886 8.393085 7.082784 7.014501 9.579832 9.507654 8.864704 8.753241 6.994450 5.879073 7.296330 3.480405 6.191015 2.193957 7.094384 5.351830 2.793357 1.104808 8.883654 8.540243 6.467289 7.124763 9.555454 10.593971 10.479394 9.489590 9.336783 9.134621 8.019874 7.909685 3.766944 3.841000 5.690488 2.527382 7.779923 7.809158 6.637181 6.147268 4.648592 4.968594 3.815041 3.131707 2.602403 1.784997 1.787377 0.000000 C18H28O4 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 0 280.19019999999983 AuxInfo=1/0/N:19,20,21,22,11,9,12,10,15,16,17,18,5,6,7,8,13,14,3,4,1,2/E:(1,2,3,4)(5,7)(6,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,7.3,17.3,18.3,19.1,20.1/rA:50OOO1O1CCCCCCC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s5;s6s11;s1s3s7;s2s4s8;s1;s2;s15;s16;s17;s17;s18;s18;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3061233 0.2241630 0.1456198 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= 17766 NPrTT= 88956 LenC2= 15725 LenP2D= 48536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.05D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 266 267 268 268 268 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1001.77566041673 -1001.70354507097 0.072115345758 -1002.07638438208 -0.372839311111 -1001.96402715180 0.112357230278 -1002.25433709339 -0.290309941592 -1002.31098502400 -0.056647930608 -1002.31132880338 -0.000343779380 -1002.31174336909 -0.000414565706 -1002.31177997347 -0.000036604383 -1002.31178696249 -0.000006989019 -1002.31183278572 -0.000045823227 -1002.31183339271 -0.000000606995 -1002.31183321294 0.000000179771 -1002.31183358369 -0.000000370747 -1002.31183362663 -0.000000042945 -1002.31183362836 -0.000000001726 -1002.31183362852 -0.000000000162 -1002.31183362852 0.000000000003 -1002.31183362851 0.000000000005 -1002.31183363 19 9.972566618059e+02 -6.252545805765e+03 2.295365672796e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510433. IVT= 250954 IEndB= 250954 NGot= 939524096 MDV= 208640492 LenX= 208640492 LenY= 208563875 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= 38226 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= 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= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741274002. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 2.05D+02 4.53D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.14D+02 2.81D+00. 150 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.68D-01 4.79D-02. 150 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 6.87D-05 5.87D-04. 75 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 4.35D-09 3.71D-06. 3 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 2.55D-13 3.32D-08. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 2.45D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 680 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.072 -8.164 203.468 1.896 0.110 166.404 322.010 -35.374 332.866 9.561 -16.375 320.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6013.800S Sun Feb 4 15:13:15 2018 -18.80338 -18.80016 -18.75984 -18.75524 -10.02485 -10.02151 -9.95058 -9.94905 -9.92157 -9.91845 -9.91447 -9.91066 -9.90956 -9.90507 -9.89450 -9.89348 -9.89187 -9.89127 -9.88965 -9.88933 -9.88282 -9.88101 -1.00491 -1.00125 -0.92793 -0.92429 -0.79373 -0.73680 -0.73541 -0.70167 -0.69215 -0.66689 -0.64425 -0.62977 -0.61764 -0.61652 -0.58185 -0.54825 -0.53166 -0.52497 -0.51260 -0.50091 -0.48969 -0.46545 -0.45960 -0.43877 -0.43422 -0.42700 -0.42286 -0.41142 -0.40492 -0.40438 -0.39643 -0.38683 -0.37796 -0.37117 -0.36668 -0.36054 -0.35662 -0.35331 -0.34586 -0.34085 -0.33858 -0.33798 -0.33520 -0.33077 -0.32794 -0.31520 -0.31111 -0.30829 -0.30480 -0.29818 -0.29235 -0.29083 -0.28540 -0.28337 -0.27198 -0.26763 -0.25950 -0.25135 -0.25067 -0.22982 -0.22090 -0.21124 -0.05164 -0.03767 -0.01751 0.04837 0.05084 0.06247 0.08364 0.08593 0.09724 0.09890 0.10639 0.10967 0.11144 0.11750 0.12017 0.12620 0.12975 0.13124 0.13423 0.13759 0.14279 0.14392 0.14746 0.14939 0.15511 0.15844 0.16347 0.16527 0.17058 0.17357 0.17585 0.17790 0.18062 0.18727 0.18866 0.19580 0.19783 0.20421 0.20700 0.21317 0.21513 0.21961 0.22421 0.22884 0.23070 0.23492 0.24202 0.24426 0.25514 0.25940 0.26152 0.26705 0.27045 0.27958 0.28514 0.29338 0.29875 0.30046 0.30505 0.30754 0.31391 0.31953 0.32175 0.32590 0.33577 0.34046 0.34152 0.34607 0.35056 0.35105 0.36079 0.36679 0.37126 0.37752 0.38783 0.39127 0.40135 0.40536 0.40893 0.41702 0.42965 0.43907 0.44080 0.44872 0.45419 0.45847 0.46572 0.46855 0.47576 0.48423 0.49480 0.49568 0.50328 0.50535 0.51492 0.52511 0.53967 0.54419 0.55661 0.57641 0.58079 0.59511 0.61077 0.62541 0.64456 0.66099 0.67083 0.70830 0.73477 0.74217 0.76894 0.77792 0.78490 0.81640 0.82109 0.84089 0.85054 0.87252 0.87640 0.88369 0.91081 0.92727 0.93552 0.94235 0.94776 0.95387 0.96337 0.96660 0.98014 1.00577 1.01284 1.01478 1.02225 1.04717 1.04938 1.05265 1.06072 1.06724 1.09121 1.09868 1.10417 1.11237 1.12183 1.13609 1.14355 1.14808 1.15256 1.15642 1.16598 1.19009 1.22014 1.22226 1.22823 1.23570 1.24709 1.25521 1.27389 1.28716 1.30289 1.33982 1.34780 1.35838 1.36839 1.48707 1.52698 1.66698 1.68927 1.72054 1.77851 1.80673 22.36599 22.46015 22.47420 22.48285 22.49974 22.58551 22.59123 22.59682 22.63074 22.63180 22.63885 22.64709 22.66501 22.66832 22.69020 22.69568 22.70057 22.73831 41.51845 41.52606 41.56780 41.57689 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 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.261026 -0.280086 -0.245374 -0.234362 -0.228587 -0.212884 -0.270197 -0.246047 -0.461495 -0.480537 -0.221373 -0.217307 0.216221 0.195284 -0.308043 -0.236520 -0.060612 -0.081481 -0.699798 -0.680849 -0.688000 -0.698258 0.246859 0.257668 0.297340 0.289256 0.238024 0.219873 0.228610 0.226614 0.229745 0.236135 0.230931 0.215666 0.223443 0.217636 0.239352 0.213608 0.204288 0.222063 0.220687 0.199590 0.209650 0.235341 0.243739 0.202402 0.206983 0.209196 0.215224 0.221409 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 O O C C C C C C C C C C C C C C C C C C -0.261026 -0.280086 -0.245374 -0.234362 0.018272 0.044784 0.027144 0.043209 -0.003599 -0.025314 0.008372 0.018828 0.216221 0.195284 0.138554 0.204559 0.178740 0.132127 -0.052760 -0.036269 -0.034877 -0.052429 0.00000 8.46892613e-01 -5.95063466e-01 5.55991569e-01 2.26071569e+02 -8.16445427e+00 2.03467872e+02 1.89628499e+00 1.10375152e-01 1.66403991e+02 -5.5228 -0.0004 0.0007 0.0007 6.6299 9.2488 19.0745 23.8337 31.8477 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 16.3766 23.6652 31.7121 43.5845 47.4223 49.9327 57.5875 68.8503 76.7648 119.1916 131.1256 158.1474 182.7064 199.5155 207.6900 216.1442 225.2162 234.2166 240.2467 248.8415 259.4728 277.8383 307.2334 327.9333 344.2997 366.9851 376.1653 392.3427 414.7854 417.0684 437.1361 483.2333 511.3169 543.9664 603.3449 640.6148 645.8863 658.9788 704.9317 710.1120 741.2326 806.3035 816.8245 822.1209 826.5272 842.6597 852.9394 889.0996 895.7080 899.3133 914.9259 918.2492 922.7072 926.0146 943.2515 949.4886 959.1335 962.3377 967.3589 967.6266 970.6070 988.7789 1003.7638 1022.2634 1055.7894 1063.5891 1085.2885 1124.2576 1129.3798 1134.4247 1134.9000 1148.2937 1152.3449 1161.8867 1171.9556 1178.2576 1186.7771 1188.8888 1215.1449 1221.9460 1229.3336 1236.6976 1258.0108 1276.1903 1276.9578 1288.8653 1296.0470 1305.7613 1306.8570 1316.1902 1339.0806 1342.2285 1344.9180 1351.9264 1360.4855 1362.0208 1364.2679 1377.1368 1379.1007 1397.3749 1397.6193 1443.1102 1462.6806 1467.7712 1469.3628 1469.6750 1470.8580 1475.3282 1481.2801 1482.8333 1483.4090 1487.8291 1490.0967 1624.2535 1626.3618 1631.1238 2959.5403 2970.8889 2972.5014 2973.4781 2974.9713 2984.6335 2993.9572 2995.5369 2997.8634 3009.7865 3016.6360 3048.5828 3050.2472 3059.8453 3060.5398 3061.7519 3063.2822 3068.7536 3070.9804 3072.5133 3073.4410 3077.6394 3078.6069 3083.8195 3087.0382 3094.3716 3133.0372 3166.4828 3.4324 3.6643 3.5718 6.6984 3.0798 2.9598 3.6943 5.2072 3.7924 3.6965 4.1858 3.4602 2.5206 1.3354 1.0718 2.4955 1.2623 1.1719 2.3161 3.6330 2.5667 3.4641 3.3765 3.7170 2.7375 2.7180 3.3067 2.5826 1.9371 2.0180 3.7759 4.0156 4.3579 5.3078 5.3990 5.0830 4.8343 3.9239 2.4525 3.3389 4.0345 2.0129 2.6224 2.1191 3.7043 2.9959 3.4885 2.6222 1.7424 2.5876 1.6752 1.5654 1.3969 1.4850 1.7062 1.5859 1.9562 2.2629 1.6629 1.6868 2.3726 3.1249 4.2940 2.2143 2.3799 4.3826 1.6800 1.1798 2.4941 2.2478 2.1298 3.0587 1.7368 1.9088 1.1835 1.2361 1.8148 1.7433 1.2932 1.4637 1.2615 1.2014 1.2206 1.3582 1.5364 1.4136 1.3872 1.2788 1.3514 1.3721 1.4329 1.4332 1.4785 1.4854 1.5169 1.7870 1.5126 1.2121 1.2134 1.2139 1.2183 1.0995 1.0637 1.0462 1.0508 1.0777 1.0496 1.0680 1.0488 1.0476 1.0917 1.0571 1.0568 8.4100 7.6023 8.8338 1.0808 1.0359 1.0358 1.0368 1.0369 1.0818 1.0597 1.0582 1.0829 1.0621 1.0573 1.0977 1.0913 1.1054 1.0861 1.0994 1.0993 1.0993 1.0900 1.1009 1.1015 1.0994 1.0990 1.0993 1.0994 1.1080 1.0869 1.1050 0.0005 0.0012 0.0021 0.0075 0.0041 0.0043 0.0072 0.0145 0.0132 0.0309 0.0424 0.0510 0.0496 0.0313 0.0272 0.0687 0.0377 0.0379 0.0788 0.1325 0.1018 0.1576 0.1878 0.2355 0.1912 0.2157 0.2757 0.2342 0.1964 0.2068 0.4251 0.5525 0.6713 0.9254 1.1580 1.2290 1.1882 1.0039 0.7181 0.9920 1.3060 0.7710 1.0309 0.8439 1.4910 1.2534 1.4953 1.2213 0.8236 1.2330 0.8262 0.7777 0.7007 0.7503 0.8944 0.8424 1.0603 1.2347 0.9169 0.9305 1.3169 1.8000 2.5490 1.3634 1.5630 2.9210 1.1659 0.8786 1.8743 1.7044 1.6162 2.3762 1.3588 1.5182 0.9577 1.0111 1.5060 1.4518 1.1251 1.2877 1.1232 1.0826 1.1381 1.3033 1.4761 1.3835 1.3729 1.2846 1.3599 1.4005 1.5138 1.5213 1.5757 1.5996 1.6543 1.9531 1.6587 1.3544 1.3597 1.3966 1.4021 1.3491 1.3408 1.3280 1.3367 1.3715 1.3379 1.3696 1.3558 1.3572 1.4154 1.3787 1.3826 13.0724 11.8475 13.8476 5.5775 5.3869 5.3922 5.4010 5.4070 5.6776 5.5964 5.5947 5.7341 5.6689 5.6689 6.0110 5.9825 6.0975 5.9938 6.0721 6.0780 6.0995 6.0565 6.1233 6.1302 6.1356 6.1372 6.1595 6.1727 6.2511 6.2859 6.5278 0.1590 0.2127 0.3034 1.1563 0.6277 0.0827 0.8612 0.6240 1.0731 1.0293 1.8216 0.8395 0.2336 0.1396 0.0833 1.9137 0.6253 0.3263 3.0197 3.8248 0.2165 13.6770 11.5092 0.7131 3.0121 1.3487 1.7711 1.6112 4.6955 2.0379 4.4630 0.8143 1.7774 2.5009 5.3854 1.0547 1.3347 13.5195 22.9003 22.2180 14.4003 9.8038 7.9727 5.8895 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