Gaussian 09 GINC-KIMIK2035 CBGUSER 000278316 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.2166999999999 0 1 AuxInfo=1/0/N:10,11,20,21,8,9,18,19,15,13,6,7,3,4,16,14,17,5,12,2,1/CRV:3.3,4.3,7.3,8.3,15.3,16.3,17.3,19.3/rA:45NNCCCCCCCCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s1s4;s3;s4;s8;s9s10;s2s5;s1;s12;s13s14;s14;s2s16;s16;s17;s18;s19s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s2;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23967.inp" -scrdir="/scratch/" chk=000278316.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 000278316 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 5 7 13 12 17 41 4 6 8 22 7 9 23 6 12 24 25 26 27 28 10 29 30 11 31 32 11 33 34 35 36 14 15 37 38 15 16 39 40 17 18 19 20 42 21 43 21 44 45 1.5109 1.4978 1.5017 1.4119 1.4068 0.999 1.5499 1.5398 1.5412 1.1186 1.5479 1.5395 1.1177 1.5421 1.5005 1.1262 1.1102 1.1021 1.1118 1.111 1.5342 1.1074 1.1056 1.5329 1.1102 1.1047 1.5344 1.1057 1.1074 1.106 1.1065 1.3891 1.5455 1.1107 1.1106 1.4834 1.4394 1.1067 1.1123 1.4399 1.4058 1.4087 1.3854 1.0871 1.3845 1.0839 1.4187 1.0875 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 12 12 17 4 4 4 6 6 8 3 3 3 7 7 9 1 1 1 6 6 12 3 3 3 5 5 25 1 1 1 4 4 27 3 3 3 10 10 29 4 4 4 11 11 31 8 8 8 11 11 33 9 9 9 10 10 35 2 2 5 1 1 1 15 15 37 12 12 15 13 13 13 14 14 39 14 14 17 2 2 16 16 16 20 17 17 21 18 18 21 19 19 20 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 13 13 17 41 41 6 8 22 8 22 22 7 9 23 9 23 23 6 12 24 12 24 24 5 25 26 25 26 26 4 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 5 14 14 15 37 38 37 38 38 15 16 16 14 39 40 39 40 40 17 18 18 16 19 19 20 42 42 21 43 43 21 44 44 20 45 45 109.9945 112.0725 111.2094 107.8953 125.9546 126.0603 110.7406 110.7727 107.8306 111.583 108.0953 107.6559 110.3354 111.7997 107.9348 110.8394 107.5328 108.2356 107.8059 107.8887 111.5463 112.7545 109.0866 107.8007 110.2912 109.814 110.3075 109.2196 110.5459 106.5871 110.4257 107.8408 112.9476 109.2218 109.5657 106.7029 112.7838 108.9456 109.8835 109.3403 109.7596 105.8897 111.3473 109.2043 110.0399 110.2803 110.1394 105.6718 111.2623 109.8606 109.8086 110.0483 109.6216 106.1079 111.1041 109.7901 110.0139 109.8959 109.8753 106.0362 125.315 109.5559 125.0494 109.5872 112.9002 108.1532 109.6946 109.1833 107.2292 121.9924 107.8614 130.1341 110.1269 109.9572 109.6536 111.3081 109.0967 106.6244 106.6554 134.3264 119.0182 108.0252 130.0666 121.9064 118.8443 119.7752 121.3804 117.2004 121.0285 121.7711 121.3876 120.0557 118.5567 121.6431 119.8064 118.5506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D157 D158 D159 D160 7 7 7 13 13 13 5 5 5 13 13 13 5 5 5 7 7 7 17 17 41 41 12 12 41 41 6 6 6 8 8 8 22 22 22 4 4 4 8 8 8 22 22 22 4 4 4 6 6 6 22 22 22 3 3 3 9 9 9 23 23 23 3 3 3 7 7 7 23 23 23 1 1 1 12 12 12 24 24 24 1 1 6 6 24 24 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 2 2 5 5 1 1 1 37 37 37 38 38 38 12 12 12 16 16 16 12 12 15 15 14 14 18 18 14 14 17 17 2 2 16 16 16 16 42 42 17 17 43 43 18 18 44 44 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 12 12 12 12 17 17 17 17 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 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 21 21 21 21 6 12 24 6 12 24 4 27 28 4 27 28 15 37 38 15 37 38 5 14 5 14 16 19 16 19 7 9 23 7 9 23 7 9 23 5 25 26 5 25 26 5 25 26 10 29 30 10 29 30 10 29 30 1 27 28 1 27 28 1 27 28 11 31 32 11 31 32 11 31 32 3 25 26 3 25 26 3 25 26 2 14 2 14 2 14 11 33 34 11 33 34 11 33 34 10 35 36 10 35 36 10 35 36 9 35 36 9 35 36 9 35 36 15 16 15 16 14 39 40 14 39 40 14 39 40 13 39 40 13 39 40 17 18 17 18 2 19 2 19 20 42 20 42 21 43 21 43 21 44 21 44 20 45 20 45 19 45 19 45 64.3261 -173.6314 -55.4141 -171.4121 -49.3696 68.8477 -62.2716 178.4587 60.8038 172.9686 53.6989 -63.9561 67.6895 -54.9003 -173.3823 -168.7277 68.6824 -49.7995 -177.7412 -0.8581 5.5436 -177.5733 0.7643 -179.7129 177.475 -3.0022 -52.5009 71.3373 -169.7358 -176.8566 -53.0184 65.9086 65.5778 -170.584 -51.6571 55.9851 -64.4306 178.3834 179.8775 59.4617 -57.7242 -61.9322 177.6521 60.4662 52.8088 -68.7896 175.618 -71.0655 167.3361 51.7437 170.4812 48.8828 -66.7096 55.5715 174.0009 -69.4511 -68.8199 49.6095 166.1575 173.0548 -68.5158 48.0322 55.3956 -66.6241 177.811 178.9499 56.9302 -58.6347 -63.3529 174.6273 59.0624 -61.025 59.7471 176.717 179.9912 -59.2367 57.7332 60.2606 -178.9673 -61.9975 -165.4885 18.0998 -46.5529 137.0354 73.9176 -102.4942 -54.4081 -176.5267 67.1361 66.9666 -55.152 -171.4892 -177.2865 60.5948 -55.7423 -56.3752 -178.1479 65.5235 65.0195 -56.7532 -173.0818 -178.7331 59.4941 -56.8345 55.5712 177.2822 -66.4081 177.5811 -60.7079 55.6017 -66.0819 55.6291 171.9387 179.4552 0.6038 -3.6515 177.4971 -48.5378 -171.5502 71.5205 75.9381 -47.0744 -164.0036 -166.8279 70.1597 -46.7696 18.485 140.7025 -101.9094 -162.945 -40.7275 76.6606 -0.1241 179.9272 -178.8499 1.2014 -0.3984 -179.9681 179.5597 -0.01 179.944 -0.1347 0.0001 179.9214 -179.4605 0.5805 0.0049 -179.9541 0.0146 179.9575 -179.9055 0.0375 0.0099 -179.9543 179.9686 0.0044 -0.0202 179.9444 -179.964 0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13520 LenP2D= 43267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.58D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00461 0.00468 0.00510 0.00540 0.00633 0.00686 0.00812 0.01241 0.01395 0.01481 0.01587 0.01664 0.01742 0.01755 0.01980 0.02038 0.02071 0.02085 0.02131 0.02150 0.02185 0.02237 0.02436 0.03308 0.03568 0.03732 0.03793 0.04051 0.04182 0.04236 0.04335 0.04416 0.04536 0.04783 0.04799 0.04849 0.04988 0.05296 0.05379 0.05461 0.05564 0.05783 0.06041 0.06172 0.06445 0.06625 0.07260 0.07991 0.08043 0.08113 0.08169 0.08347 0.08469 0.08864 0.08953 0.08988 0.09232 0.09554 0.10228 0.11612 0.12025 0.12078 0.13533 0.14982 0.15565 0.15866 0.15987 0.16001 0.16003 0.16014 0.16668 0.18236 0.19252 0.19933 0.21508 0.21967 0.22711 0.23615 0.24092 0.24562 0.24828 0.25673 0.26828 0.27058 0.27288 0.27427 0.27666 0.27819 0.28558 0.28896 0.29737 0.30085 0.30736 0.31245 0.31737 0.31807 0.31847 0.32171 0.32389 0.32422 0.32521 0.32554 0.32580 0.32798 0.32878 0.32954 0.32971 0.33016 0.33069 0.33100 0.33182 0.33351 0.33433 0.33649 0.34952 0.35125 0.35212 0.35257 0.35757 0.37474 0.41453 0.41644 0.42468 0.42568 0.44187 0.44871 0.46970 0.48277 0.49192 RFO step: Lambda=-2.19511149D-07. 1 2 0.00129350 0.00000073 0.00000102 0.00000093 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 2.81803 2.80048 2.80901 2.65732 2.64997 1.92216 2.94570 2.92884 2.93106 2.10376 2.92245 2.92907 2.10174 2.92908 2.84801 2.13428 2.08688 2.09757 2.09152 2.12373 2.92559 2.09741 2.09575 2.92350 2.09098 2.09523 2.92467 2.09276 2.09472 2.09271 2.09871 2.62948 2.92350 2.11836 2.08911 2.84926 2.73920 2.09425 2.09409 2.72872 2.68287 2.66579 2.66373 2.07127 2.66731 2.07132 2.69466 2.07098 2.07091 1.93115 1.97155 1.97270 1.90250 2.18875 2.19125 1.93372 1.94120 1.87179 1.96570 1.86250 1.88399 1.91836 1.95600 1.87548 1.95911 1.87204 1.87851 1.90867 1.89190 1.91292 1.98230 1.86746 1.89993 1.93565 1.94639 1.89828 1.88956 1.91594 1.87706 1.94740 1.88646 1.93887 1.91399 1.90302 1.87248 1.96844 1.89662 1.91561 1.89417 1.92414 1.86142 1.94939 1.90811 1.90381 1.92388 1.91873 1.85754 1.93654 1.91417 1.92135 1.92330 1.90736 1.85959 1.94362 1.92165 1.90853 1.92344 1.90127 1.86342 2.17561 1.91043 2.19711 1.94079 1.94258 1.88121 1.90430 1.91908 1.87462 2.11418 1.87244 2.29656 1.90191 1.90766 1.90929 1.94164 1.93335 1.86957 1.86809 2.34156 2.07352 1.87128 2.27635 2.13555 2.07830 2.10397 2.10091 2.05150 2.12402 2.10766 2.11374 2.08971 2.07974 2.11375 2.08493 2.08450 1.08122 -3.03236 -0.96086 -2.97052 -0.80091 1.27059 -1.08026 3.09715 1.04728 2.97210 0.86633 -1.18355 1.17262 -0.95453 -3.00592 -2.90103 1.25500 -0.79639 -3.14016 -0.00760 0.03950 -3.11112 0.00335 -3.13996 3.10681 -0.03650 -0.90040 1.29089 -2.93208 -3.10094 -0.90965 1.15057 1.12598 -2.96591 -0.90569 0.93286 -1.17455 3.04147 3.11967 1.01226 -1.05491 -1.09928 3.07650 1.00933 0.92125 -1.17976 3.07399 -1.26149 2.92069 0.89125 2.97011 0.86911 -1.16033 0.97634 3.06593 -1.17177 -1.21318 0.87641 2.92190 3.01017 -1.18342 0.86207 0.94260 -1.19138 3.06712 3.11138 0.97739 -1.04729 -1.11581 3.03339 1.00871 -1.01199 1.12872 -3.11012 -3.12768 -0.98698 1.05737 1.05859 -3.08389 -1.03954 -2.91897 0.23313 -0.79392 2.35818 1.28451 -1.84657 -0.95334 -3.08221 1.16031 1.14907 -0.97980 -3.02047 -3.10133 1.05298 -0.98769 -0.97097 -3.10990 1.13112 1.15394 -0.98499 -3.02716 -3.08686 1.05739 -0.98477 0.96862 3.10652 -1.13774 3.09215 -1.05314 0.98579 -1.15324 0.98465 3.02358 -3.13032 0.00862 0.00211 3.14105 -0.84911 -2.97430 1.26692 1.30015 -0.82504 -2.86700 -2.93128 1.22671 -0.81525 0.29652 2.40096 -1.80476 -2.84169 -0.73725 1.34022 -0.00643 3.14155 3.13212 -0.00307 0.00189 -3.13816 3.13824 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0.00006 -0.00006 0.00001 -0.00001 -0.00023 0.00025 -0.00004 -0.00023 0.00027 -0.00004 0.00020 -0.00016 0.00005 0.00017 -0.00022 0.00063 0.00020 0.00042 0.00121 0.00078 0.00099 -0.00008 -0.00001 -0.00008 -0.00078 -0.00071 -0.00078 -0.00025 -0.00033 -0.00048 0.00022 0.00014 -0.00001 0.00073 0.00133 -0.00106 -0.00045 -0.00081 -0.00056 0.00098 0.00123 0.00067 0.00082 0.00078 0.00034 0.00049 0.00045 0.00058 0.00073 0.00070 0.00008 0.00046 0.00053 0.00034 0.00073 0.00079 0.00018 0.00056 0.00063 -0.00055 -0.00055 -0.00033 -0.00083 -0.00083 -0.00062 -0.00074 -0.00074 -0.00052 -0.00067 -0.00063 -0.00069 -0.00093 -0.00089 -0.00095 -0.00072 -0.00067 -0.00074 -0.00022 -0.00043 -0.00012 0.00002 -0.00018 0.00012 -0.00022 -0.00042 -0.00012 -0.00064 -0.00078 -0.00114 -0.00022 -0.00037 -0.00073 -0.00041 -0.00055 -0.00091 -0.00004 -0.00074 -0.00065 -0.00136 -0.00037 -0.00108 0.00031 0.00023 0.00042 0.00028 0.00020 0.00039 0.00009 0.00001 0.00020 0.00006 0.00002 0.00017 0.00021 0.00017 0.00033 0.00005 0.00000 0.00016 -0.00010 -0.00002 -0.00025 -0.00001 0.00007 -0.00016 -0.00016 -0.00008 -0.00031 -0.00081 -0.00129 -0.00019 -0.00067 -0.00047 -0.00058 -0.00041 -0.00028 -0.00039 -0.00023 -0.00019 -0.00031 -0.00014 0.00084 0.00106 0.00098 0.00145 0.00168 0.00160 0.00077 0.00064 0.00022 0.00009 0.00003 -0.00020 0.00013 -0.00010 0.00020 0.00006 0.00006 -0.00007 -0.00019 -0.00013 0.00010 0.00016 -0.00003 -0.00014 0.00011 0.00000 -0.00006 0.00003 -0.00013 -0.00003 0.00003 -0.00007 0.00014 0.00004 2.81813 2.80051 2.80900 2.65742 2.64995 1.92221 2.94581 2.92878 2.93123 2.10371 2.92271 2.92899 2.10173 2.92918 2.84807 2.13400 2.08689 2.09753 2.09156 2.12356 2.92551 2.09742 2.09583 2.92347 2.09101 2.09523 2.92455 2.09283 2.09472 2.09278 2.09873 2.62939 2.92355 2.11825 2.08911 2.84904 2.73924 2.09426 2.09415 2.72859 2.68296 2.66593 2.66362 2.07133 2.66715 2.07137 2.69486 2.07097 2.07094 1.93110 1.97197 1.97290 1.90248 2.18885 2.19124 1.93381 1.94125 1.87170 1.96588 1.86243 1.88381 1.91847 1.95615 1.87545 1.95908 1.87190 1.87842 1.90826 1.89187 1.91318 1.98218 1.86771 1.90000 1.93568 1.94645 1.89857 1.88921 1.91614 1.87684 1.94748 1.88652 1.93887 1.91386 1.90298 1.87251 1.96861 1.89654 1.91566 1.89413 1.92418 1.86126 1.94946 1.90813 1.90374 1.92400 1.91880 1.85731 1.93665 1.91419 1.92132 1.92330 1.90742 1.85944 1.94367 1.92169 1.90861 1.92343 1.90129 1.86323 2.17573 1.91038 2.19705 1.94057 1.94281 1.88112 1.90436 1.91905 1.87467 2.11439 1.87250 2.29629 1.90180 1.90788 1.90914 1.94167 1.93353 1.86940 1.86805 2.34156 2.07356 1.87134 2.27628 2.13556 2.07828 2.10374 2.10116 2.05146 2.12379 2.10793 2.11370 2.08991 2.07957 2.11381 2.08510 2.08428 1.08186 -3.03216 -0.96044 -2.96931 -0.80014 1.27158 -1.08034 3.09714 1.04720 2.97132 0.86562 -1.18433 1.17237 -0.95486 -3.00639 -2.90081 1.25514 -0.79640 -3.13944 -0.00626 0.03844 -3.11158 0.00254 -3.14051 3.10779 -0.03526 -0.89973 1.29171 -2.93129 -3.10060 -0.90916 1.15102 1.12656 -2.96517 -0.90500 0.93293 -1.17409 3.04199 3.12001 1.01299 -1.05412 -1.09910 3.07707 1.00996 0.92070 -1.18030 3.07365 -1.26232 2.91986 0.89063 2.96938 0.86837 -1.16086 0.97566 3.06530 -1.17246 -1.21411 0.87553 2.92095 3.00945 -1.18410 0.86133 0.94238 -1.19181 3.06700 3.11140 0.97721 -1.04717 -1.11603 3.03297 1.00859 -1.01263 1.12794 -3.11127 -3.12791 -0.98734 1.05664 1.05818 -3.08444 -1.04046 -2.91901 0.23238 -0.79457 2.35682 1.28414 -1.84765 -0.95303 -3.08198 1.16073 1.14935 -0.97960 -3.02008 -3.10124 1.05299 -0.98749 -0.97090 -3.10988 1.13129 1.15415 -0.98482 -3.02683 -3.08681 1.05739 -0.98461 0.96852 3.10650 -1.13799 3.09214 -1.05307 0.98564 -1.15341 0.98457 3.02327 -3.13112 0.00734 0.00192 3.14038 -0.84958 -2.97488 1.26651 1.29987 -0.82543 -2.86723 -2.93148 1.22641 -0.81539 0.29736 2.40202 -1.80378 -2.84024 -0.73557 1.34181 -0.00566 -3.14099 3.13234 -0.00298 0.00191 -3.13837 3.13837 -0.00191 3.13649 -0.00685 0.00174 3.14159 -3.13925 0.00274 0.00070 -3.14050 -0.00047 3.14104 -3.14032 0.00119 0.00064 -3.14129 -3.14135 -0.00009 -0.00077 3.14116 3.14091 -0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000016 0.006727 0.001293 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.655780e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 5 7 13 12 17 41 4 6 8 22 7 9 23 6 12 24 25 26 27 28 10 29 30 11 31 32 11 33 34 35 36 14 15 37 38 15 16 39 40 17 18 19 20 42 21 43 21 44 45 1.4912 1.482 1.4865 1.4062 1.4023 1.0172 1.5588 1.5499 1.551 1.1133 1.5465 1.55 1.1122 1.55 1.5071 1.1294 1.1043 1.11 1.1068 1.1238 1.5482 1.1099 1.109 1.547 1.1065 1.1087 1.5477 1.1074 1.1085 1.1074 1.1106 1.3915 1.547 1.121 1.1055 1.5078 1.4495 1.1082 1.1081 1.444 1.4197 1.4107 1.4096 1.0961 1.4115 1.0961 1.426 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 5 7 12 12 17 4 4 4 6 6 8 3 3 3 7 7 9 1 1 1 6 6 12 3 3 3 5 5 25 1 1 1 4 4 27 3 3 3 10 10 29 4 4 4 11 11 31 8 8 8 11 11 33 9 9 9 10 10 35 2 2 5 1 1 1 15 15 37 12 12 15 13 13 13 14 14 39 14 14 17 2 2 16 16 16 20 17 17 21 18 18 21 19 19 20 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 13 13 17 41 41 6 8 22 8 22 22 7 9 23 9 23 23 6 12 24 12 24 24 5 25 26 25 26 26 4 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 5 14 14 15 37 38 37 38 38 15 16 16 14 39 40 39 40 40 17 18 18 16 19 19 20 42 42 21 43 43 21 44 44 20 45 45 110.6466 112.9616 113.0271 109.005 125.4063 125.5494 110.7942 111.2228 107.2458 112.6264 106.7135 107.9445 109.9138 112.0705 107.457 112.249 107.2598 107.6307 109.3585 108.3979 109.6023 113.5776 106.9975 108.8578 110.9048 111.52 108.7635 108.2639 109.7753 107.5477 111.5776 108.0861 111.0893 109.6637 109.0352 107.2853 112.7834 108.6685 109.7561 108.528 110.2451 106.6518 111.692 109.3266 109.0803 110.2302 109.9349 106.4294 110.9556 109.6738 110.0854 110.1971 109.2838 106.5468 111.3614 110.1022 109.3509 110.2049 108.9347 106.7663 124.6531 109.4595 125.8852 111.199 111.3019 107.7854 109.1083 109.9554 107.4076 121.1337 107.2827 131.5833 108.9716 109.3008 109.394 111.2475 110.773 107.1183 107.0339 134.1613 118.8039 107.2166 130.4252 122.3582 119.0777 120.5487 120.3735 117.5424 121.6975 120.7601 121.1084 119.7315 119.1601 121.1092 119.4578 119.433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 7 7 7 13 13 13 5 5 5 13 13 13 5 5 5 7 7 7 17 17 41 41 12 12 41 41 6 6 6 8 8 8 22 22 22 4 4 4 8 8 8 22 22 22 4 4 4 6 6 6 22 22 22 3 3 3 9 9 9 23 23 23 3 3 3 7 7 7 23 23 23 1 1 1 12 12 12 24 24 24 1 1 6 6 24 24 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 2 2 5 5 1 1 1 37 37 37 38 38 38 12 12 12 16 16 16 12 12 15 15 14 14 18 18 14 14 17 17 2 2 16 16 16 16 42 42 17 17 43 43 18 18 44 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 12 12 12 12 17 17 17 17 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 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 21 21 21 6 12 24 6 12 24 4 27 28 4 27 28 15 37 38 15 37 38 5 14 5 14 16 19 16 19 7 9 23 7 9 23 7 9 23 5 25 26 5 25 26 5 25 26 10 29 30 10 29 30 10 29 30 1 27 28 1 27 28 1 27 28 11 31 32 11 31 32 11 31 32 3 25 26 3 25 26 3 25 26 2 14 2 14 2 14 11 33 34 11 33 34 11 33 34 10 35 36 10 35 36 10 35 36 9 35 36 9 35 36 9 35 36 15 16 15 16 14 39 40 14 39 40 14 39 40 13 39 40 13 39 40 17 18 17 18 2 19 2 19 20 42 20 42 21 43 21 43 21 44 21 44 20 45 20 45 19 45 19 61.9494 -173.7415 -55.0534 -170.198 -45.8889 72.7992 -61.8945 177.4537 60.0045 170.2888 49.6369 -67.8122 67.1862 -54.6906 -172.2265 -166.217 71.9062 -45.6297 -179.9181 -0.4353 2.2629 -178.2543 0.1919 -179.9062 178.0071 -2.0911 -51.5893 73.9626 -167.9957 -177.6708 -52.119 65.9228 64.514 -169.9341 -51.8923 53.4488 -67.2968 174.2632 178.7438 57.9982 -60.4418 -62.9838 176.2706 57.8305 52.7836 -67.5951 176.1265 -72.2778 167.3435 51.0651 170.175 49.7963 -66.4821 55.9399 175.6646 -67.1372 -69.51 50.2147 167.4128 172.4701 -67.8052 49.393 54.007 -68.2611 175.7333 178.2687 56.0006 -60.005 -63.9315 173.8004 57.7948 -57.9828 64.6708 -178.197 -179.2031 -56.5496 60.5826 60.6527 -176.6937 -59.5615 -167.2447 13.3572 -45.4881 135.1139 73.5972 -105.8008 -54.6223 -176.5975 66.4806 65.8369 -56.1383 -173.0602 -177.6933 60.3315 -56.5904 -55.6324 -178.184 64.8084 66.1159 -56.4358 -173.4433 -176.8642 60.5842 -56.4234 55.4978 177.9903 -65.1876 177.1671 -60.3404 56.4817 -66.076 56.4165 173.2386 -179.354 0.4941 0.1209 179.9689 -48.6505 -170.4149 72.5893 74.4932 -47.2713 -164.267 -167.9501 70.2854 -46.7103 16.9893 137.5649 -103.4053 -162.8167 -42.2411 76.7887 -0.3686 -180.0022 179.4575 -0.1761 0.1081 -179.8035 179.8081 -0.1035 179.6965 -0.3959 0.0963 180.0039 -179.8549 0.1644 0.0341 -179.9465 -0.0254 179.976 -179.9331 0.0683 0.0403 -179.9844 -179.9788 -0.0035 -0.0455 179.9792 179.9531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.2166999999999 AuxInfo=1/0/N:10,11,20,21,8,9,18,19,15,13,6,7,3,4,16,14,17,5,12,2,1/CRV:3.3,4.3,7.3,8.3,15.3,16.3,17.3,19.3/rA:45NNCCCCCCCCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s1s4;s3;s4;s8;s9s10;s2s5;s1;s12;s13s14;s14;s2s16;s16;s17;s18;s19s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s2;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.786128 0.000000 2.929877 4.564258 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:10,11,20,21,8,9,18,19,15,13,6,7,3,4,16,14,17,5,12,2,1/CRV:3.3,4.3,7.3,8.3,15.3,16.3,17.3,19.3/rA:45NNCCCCCCCCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s1s4;s3;s4;s8;s9s10;s2s5;s1;s12;s13s14;s14;s2s16;s16;s17;s18;s19s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s2;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.774487 0.000000 2.943114 4.585411 0.000000 2.504699 5.380685 1.558798 0.000000 1.491240 2.580466 2.553229 2.960246 0.000000 2.481669 3.101201 1.549873 2.558776 1.550003 0.000000 1.481952 5.001103 2.542375 1.546494 2.445087 2.922837 0.000000 4.371528 5.560685 1.551048 2.566330 3.947087 2.580221 3.925877 0.000000 3.121993 5.909083 2.578382 1.549998 3.784202 3.202576 2.570865 2.984592 0.000000 4.748885 6.071120 2.581145 3.001715 4.595561 3.222716 4.428900 1.548156 2.555955 0.000000 4.503712 6.706145 3.007183 2.562905 4.841562 3.819336 3.944393 2.550673 1.547049 1.547671 0.000000 2.431832 1.406193 3.914751 4.366737 1.507103 2.557857 3.756101 5.136384 4.917005 5.608333 5.947837 0.000000 1.486464 4.157137 4.379499 3.840082 2.482515 3.825999 2.475710 5.845455 4.390573 6.215493 5.862025 2.771239 0.000000 2.823480 2.284127 5.037708 5.161050 2.581857 3.770677 4.284538 6.301200 5.519960 6.593214 6.708878 1.391462 2.486637 0.000000 2.503211 3.716526 5.302121 4.972643 3.055234 4.353882 3.828225 6.660322 5.241461 6.857190 6.628061 2.525671 1.547048 1.507766 0.000000 4.240206 2.291327 6.156860 6.471761 3.755852 4.736306 5.700741 7.290905 6.762686 7.545134 7.826988 2.288168 3.896693 1.449524 2.697333 0.000000 4.668610 1.402301 5.908467 6.562926 3.738947 4.401132 6.038840 6.879268 6.948605 7.244488 7.806405 2.286511 4.699895 2.326469 3.814123 1.443974 0.000000 5.439729 3.625159 7.537634 7.755546 5.130143 6.125222 6.906962 8.660301 7.939078 8.818991 9.031886 3.693618 4.858397 2.642746 3.441065 1.419711 2.464975 0.000000 6.070201 2.553818 7.091862 7.869306 5.075110 5.570282 7.423841 7.921212 8.217723 8.264126 8.959392 3.671103 6.091203 3.677918 5.121126 2.501098 1.410675 2.883496 0.000000 6.664512 4.181586 8.485742 8.876717 6.154832 6.998367 8.132131 9.499654 9.058965 9.664542 10.035335 4.655220 6.194859 3.855102 4.823889 2.438782 2.800689 1.409584 2.470913 0.000000 6.929015 3.770233 8.294076 8.926627 6.132748 6.765641 8.354880 9.175610 9.181457 9.419297 10.003551 4.646832 6.712545 4.254435 5.512478 2.836358 2.413234 2.469257 1.411478 1.425951 0.000000 3.327634 4.785134 1.113262 2.167526 2.775301 2.152643 2.783756 2.170045 3.508309 3.515115 3.958559 4.176225 4.597036 5.356707 5.649351 6.464182 6.152597 7.866119 7.311795 8.791806 8.552513 0.000000 3.434094 6.358992 2.169564 1.112195 3.899090 3.492697 2.156221 2.825990 2.164195 3.386160 2.809951 5.363983 4.625259 6.168689 5.899197 7.503142 7.580529 8.790022 8.881871 9.924020 9.964957 2.408994 0.000000 2.151613 2.986675 2.765933 3.289166 1.129410 2.168312 2.662659 4.212369 4.447611 5.166058 5.462125 2.155750 2.854243 3.208355 3.651652 4.297244 4.177492 5.654857 5.441496 6.627764 6.539447 2.514402 3.995315 0.000000 2.744232 3.264722 2.208471 2.883623 2.166778 1.104328 3.360499 2.838543 2.954851 2.914445 3.476375 2.766837 4.061123 3.765127 4.329571 4.639900 4.379112 5.943863 5.503959 6.800213 6.614930 3.091057 3.913049 3.079625 0.000000 3.444401 2.854004 2.177363 3.511282 2.190608 1.109985 3.913628 2.817431 4.200529 3.644643 4.570892 2.823890 4.654866 4.177691 5.042809 4.882040 4.220772 6.281103 5.205400 6.967358 6.514578 2.451126 4.312021 2.490526 1.786269 0.000000 2.107023 5.860582 3.504612 2.183699 3.393609 3.924849 1.106785 4.738202 2.740401 5.016442 4.207115 4.532466 2.628272 4.787411 3.995555 6.232621 6.768636 7.310633 8.173538 8.614357 8.990239 3.801498 2.536858 3.666516 4.182507 4.963032 0.000000 2.158175 5.231156 2.835436 2.188225 2.720703 3.343434 1.123830 4.267307 3.522948 5.080845 4.741634 4.064390 2.824449 4.673725 4.291482 6.054849 6.316010 7.280591 7.675373 8.474083 8.645277 2.613155 2.412272 2.445273 4.050331 4.138609 1.796422 0.000000 5.015829 6.515631 2.177091 2.855912 4.721499 3.514346 4.268879 1.109904 3.399528 2.172722 2.824022 6.029785 6.448025 7.184113 7.429222 8.244390 7.863599 9.625025 8.925982 10.502634 10.193292 2.418477 2.664075 4.810700 3.886201 3.748710 4.986634 4.448149 0.000000 4.962800 5.371636 2.190563 3.525379 4.220951 2.760557 4.725683 1.109025 3.990928 2.194306 3.514859 5.229541 6.406000 6.502149 7.089048 7.323232 6.699936 8.702367 7.597261 9.401646 8.915799 2.544965 3.837605 4.408799 3.067558 2.542982 5.639360 4.965203 1.779682 0.000000 2.765987 5.243880 2.884315 2.182213 3.410828 2.931815 2.779625 3.418209 1.106500 2.856695 2.191248 4.272258 3.976073 4.751884 4.537426 5.914383 6.155520 7.031391 7.401015 8.130620 8.291626 3.899864 3.080676 4.294532 2.384901 3.951869 2.994517 3.846521 4.097400 4.248718 0.000000 3.531813 6.729035 3.527673 2.180685 4.507761 4.186999 2.808399 3.983389 1.108748 3.515435 2.189143 5.612003 4.545950 6.018067 5.467543 7.322520 7.685045 8.408451 8.995990 9.609834 9.869874 4.322729 2.469203 5.126307 3.957413 5.229229 2.522492 3.757769 4.215401 5.034468 1.774159 0.000000 5.854413 6.966059 3.531040 4.002923 5.646056 4.210571 5.481866 2.185781 3.516390 1.107443 2.192078 6.621552 7.322620 7.636200 7.947081 8.521574 8.132380 9.784337 9.062729 10.562037 10.239066 4.332794 4.204554 6.166682 3.902179 4.459321 6.037725 6.080247 2.478231 2.531373 3.867200 4.356015 0.000000 4.600850 5.437260 2.887702 3.424970 4.338640 2.955340 4.632428 2.191849 2.843362 1.108480 2.181086 5.093523 6.020549 6.025518 6.420236 6.841142 6.506578 8.062512 7.456363 8.836111 8.569149 3.909509 4.080336 5.076159 2.327997 3.320483 5.253439 5.382320 3.093830 2.514292 2.698097 3.853899 1.776058 0.000000 5.163901 7.274801 4.018499 3.521743 5.593310 4.603788 4.753740 3.513257 2.190295 2.192158 1.107417 6.539787 6.435224 7.169590 7.041310 8.219120 8.260022 9.330315 9.367423 10.313748 10.330701 5.021419 3.816634 6.335045 4.039498 5.350766 4.868190 5.654373 3.830809 4.359813 2.510570 2.533650 2.537504 2.498894 0.000000 5.125918 7.546838 3.403225 2.842083 5.510024 4.531146 4.274726 2.824750 2.182977 2.178114 1.110590 6.752592 6.452963 7.549959 7.390257 8.733231 8.710682 9.966896 9.888274 11.002198 10.967514 4.142236 2.634295 5.964864 4.387999 5.239887 4.452610 4.908937 2.644246 3.836396 3.101098 2.496905 2.494766 3.090766 1.780267 0.000000 2.162607 4.283649 4.692645 4.306555 2.728784 4.206838 2.860733 6.230267 5.149444 6.834526 6.582013 3.020000 1.120988 2.850888 2.187551 4.135029 4.841772 5.088269 6.186305 6.362294 6.827049 4.643853 4.952933 2.648144 4.679924 4.879561 3.126475 2.755815 6.750324 6.713557 4.872618 5.336684 7.928902 6.714639 7.267703 7.076824 0.000000 2.106092 5.227649 4.889229 4.008461 3.412634 4.586720 2.595905 6.300394 4.391402 6.544904 5.931238 3.832143 1.105507 3.441047 2.186983 4.808382 5.724508 5.618161 7.105337 7.002133 7.641631 5.152104 4.655564 3.772061 4.737995 5.520809 2.262796 3.022093 6.800183 6.999961 4.077062 4.270372 7.638692 6.440615 6.428301 6.435157 1.794506 0.000000 3.446737 4.392847 6.289747 5.921620 3.976666 5.371396 4.644086 7.696539 6.252346 7.946820 7.679413 3.348441 2.180571 2.170857 1.108227 2.971442 4.249196 3.339054 5.430910 4.725352 5.604004 6.533430 6.777761 4.378064 5.414007 5.999392 4.700499 4.954427 8.427562 8.114936 5.590432 6.387075 9.041025 7.526932 8.091322 8.401735 2.431520 2.586032 0.000000 2.856795 4.282440 5.573350 5.096987 3.617206 4.656989 4.114248 6.800346 5.031747 6.745466 6.387312 3.151170 2.181716 2.164836 1.108144 3.151429 4.306542 3.706373 5.550156 5.073507 5.846647 6.103341 6.056588 4.412534 4.380269 5.438657 4.111509 4.802340 7.599957 7.298459 4.208014 5.162239 7.809596 6.244037 6.634441 7.210574 3.090850 2.436709 1.783006 0.000000 4.264560 1.017164 4.396430 5.449398 2.882149 2.977544 5.302474 5.182915 6.047571 5.808024 6.650442 2.160876 4.875723 3.260366 4.633787 3.275736 2.158627 4.554004 2.919057 4.939708 4.285056 4.521317 6.363029 3.131372 3.251138 2.377994 6.263881 5.461856 6.125023 4.811157 5.483353 6.968835 6.608092 5.204920 7.271459 7.447998 4.949708 5.941584 5.351733 5.183851 0.000000 5.598177 4.481935 7.990221 8.002296 5.570016 6.670269 7.031196 9.177312 8.116413 9.270162 9.308329 4.261290 4.792018 2.988214 3.289850 2.190612 3.467451 1.096067 3.979503 2.179610 3.462169 8.344582 9.013372 6.114034 6.460590 6.974698 7.274809 7.437728 10.107599 9.334315 7.207088 8.449056 10.270044 8.550373 9.558258 10.224302 5.067334 5.373664 2.934832 3.420139 5.460847 0.000000 6.636778 2.899072 7.230482 8.189880 5.475086 5.744792 7.898839 7.909516 8.585621 8.316491 9.179050 4.222004 6.831189 4.518230 6.008632 3.499579 2.194611 3.979573 1.096095 3.466303 2.185456 7.398161 9.164764 5.757463 5.728476 5.180323 8.738035 8.100798 8.901281 7.438939 7.826738 9.449471 9.024529 7.515146 9.617194 10.083677 6.885355 7.881480 6.393001 6.457615 2.877486 5.075554 0.000000 7.598065 5.276501 9.535360 9.861653 7.185030 8.057427 9.068707 10.555052 9.988991 10.668008 10.988090 5.697337 7.017365 4.790191 5.580900 3.434018 3.896390 2.172599 3.452716 1.095915 2.181110 9.854957 10.910609 7.659707 7.822790 8.054404 9.480208 9.423245 11.561337 10.475131 9.034589 10.484636 11.562980 9.819716 11.215237 11.967413 7.185430 7.742230 5.336783 5.747993 6.031020 2.507305 4.357623 0.000000 8.000139 4.700767 9.233151 9.938264 7.150105 7.699394 9.414900 10.038178 10.181074 10.274470 10.935156 5.683794 7.805575 5.348513 6.603064 3.932038 3.411179 3.452842 2.171312 2.184052 1.095876 9.476840 10.973722 7.523785 7.537454 7.358732 10.071294 9.689995 11.063492 9.700355 9.285552 10.897707 11.040243 9.394117 11.240558 11.909400 7.896019 8.736310 6.661068 6.914839 5.077149 4.354891 2.511031 2.498457 0.000000 0.7040356 0.1658798 0.1475348 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= 249 249 249 249 249 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13495 LenP2D= 43120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.05D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 249 249 249 249 249 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -846.380078296047 -846.469176683737 -0.089098387690 -846.723420004462 -0.254243320725 -846.729987512826 -0.006567508365 -846.772045971859 -0.042058459033 -846.773442867677 -0.001396895817 -846.773515151353 -0.000072283677 -846.773536468435 -0.000021317082 -846.773947072749 -0.000410604314 -846.773946353192 0.000000719557 -846.773948053982 -0.000001700790 -846.773948241970 -0.000000187988 -846.773948268230 -0.000000026260 -846.773948269471 -0.000000001241 -846.773948269645 -0.000000000174 -846.773948269709 -0.000000000064 -846.773948269724 -0.000000000015 -846.773948270 17 8.427057713216e+02 -5.327696542253e+03 1.957699773249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.18740283e-01 -2.26068898e-01 5.78650020e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000022259 0.006684835 0.015480818 0.008226098 0.021876192 -0.010363383 -0.002540449 -0.002912946 0.006713911 -0.000323855 0.008227487 0.003097240 0.000376947 0.001516304 -0.009512125 -0.001344686 0.002256345 -0.003496127 -0.000087587 -0.001543483 -0.009346343 -0.002767338 -0.003651298 0.005206088 0.003302393 0.000930268 -0.003962026 -0.001567239 -0.005712554 -0.003051715 -0.002506881 -0.000047086 -0.007845143 0.004635111 -0.000070521 0.001804817 -0.001704134 -0.002143619 -0.011613705 0.000544815 -0.007732442 0.003608880 -0.002833692 0.010890666 -0.006660158 -0.009542414 -0.008557947 0.004650170 -0.002637283 -0.003612839 0.003102560 -0.007138506 0.010513203 -0.001706636 -0.017846707 -0.001417271 0.005530343 0.013253315 -0.005866108 -0.001685606 0.017323196 0.001798444 -0.005775463 0.001582907 0.000265354 -0.003390078 0.002817737 -0.000946996 -0.001587927 -0.004205593 0.001083214 -0.000671628 0.003163703 0.002018887 0.003856017 0.000143932 -0.003470848 0.004032055 0.001548738 -0.002387323 0.000797107 0.003067937 -0.000255309 0.006077412 -0.001967714 0.000889351 -0.000313147 0.001481984 -0.001784710 0.001329994 -0.002280609 0.000320582 0.001121338 -0.001326967 0.002550960 0.000589034 -0.000774019 -0.001220541 0.000099952 0.000373711 0.000301891 -0.000985510 -0.000307108 -0.000325055 -0.001450716 -0.001665499 0.000188131 0.002337335 -0.000079902 -0.001438492 0.005182575 -0.000495179 -0.003127929 0.001447663 0.000155097 0.001357844 0.000765916 -0.001289887 0.002343659 0.002071513 -0.005832271 -0.014137384 0.006308981 0.001833907 0.005489074 -0.002511127 0.000471975 -0.007934275 0.002725146 0.005020914 0.002003550 -0.002095420 0.003718843 -0.003209263 0.000087118 0.021876192 0.005341496 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -846.778875909999 -846.778920960744 -0.000045050744 -846.778920220991 0.000000739753 -846.779375487839 -0.000455266849 -846.779376300357 -0.000000812517 -846.779375968426 0.000000331931 -846.779376471106 -0.000000502680 -846.779376477221 -0.000000006114 -846.779376478728 -0.000000001507 -846.779376478835 -0.000000000108 -846.779376478863 -0.000000000028 -846.779376479 11 8.422790237599e+02 -5.310809537337e+03 1.949474786429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.032661 -13.986133 -9.935388 -9.927298 -9.924593 -9.915716 -9.913562 -9.898702 -9.896229 -9.894958 -9.893832 -9.892149 -9.891660 -9.890572 -9.890069 -9.888332 -9.886735 -9.885666 -9.885370 -9.884231 -9.878871 -0.888984 -0.844280 -0.755212 -0.751810 -0.720716 -0.706453 -0.684501 -0.668140 -0.658041 -0.652413 -0.626518 -0.585171 -0.574494 -0.550544 -0.540596 -0.534199 -0.517304 -0.509419 -0.483636 -0.471817 -0.464986 -0.437577 -0.427232 -0.421209 -0.412274 -0.403234 -0.390703 -0.384505 -0.379057 -0.374034 -0.372916 -0.372391 -0.362462 -0.359135 -0.351763 -0.346579 -0.332745 -0.323882 -0.322357 -0.313283 -0.304869 -0.303830 -0.301491 -0.290128 -0.287248 -0.284227 -0.278902 -0.276237 -0.256796 -0.250227 -0.247291 -0.230792 -0.188333 -0.165861 -0.161771 -0.032226 -0.001495 0.036954 0.051326 0.078783 0.083343 0.088622 0.097605 0.103207 0.106930 0.109170 0.119592 0.123125 0.126050 0.130163 0.132728 0.134889 0.142087 0.143872 0.146082 0.158182 0.160215 0.163852 0.168245 0.171729 0.172578 0.179592 0.185046 0.190327 0.193770 0.197609 0.200813 0.203110 0.207514 0.209515 0.213564 0.216426 0.220813 0.225804 0.232336 0.234907 0.242337 0.248217 0.249780 0.255752 0.263272 0.273466 0.280289 0.285914 0.290902 0.293948 0.300492 0.304126 0.309538 0.316262 0.322847 0.327917 0.329895 0.336446 0.341802 0.353537 0.358776 0.361672 0.366218 0.371762 0.373376 0.385606 0.388448 0.395229 0.399289 0.405346 0.406107 0.411075 0.417619 0.421072 0.425355 0.432845 0.439407 0.445345 0.460761 0.474478 0.478626 0.484128 0.485833 0.493992 0.502023 0.509994 0.515173 0.521725 0.531867 0.543285 0.553318 0.557417 0.575173 0.579745 0.597489 0.601685 0.610894 0.624862 0.628803 0.637390 0.645052 0.668314 0.684558 0.710550 0.729602 0.754833 0.762083 0.778802 0.795992 0.805400 0.830496 0.840240 0.847460 0.866481 0.871477 0.884014 0.907512 0.925701 0.932619 0.945088 0.949270 0.970731 0.979366 0.989743 1.000316 1.013358 1.021868 1.025675 1.061306 1.073253 1.089855 1.090578 1.091663 1.109217 1.115832 1.136751 1.143065 1.147731 1.157860 1.172994 1.183068 1.185741 1.196246 1.209930 1.220150 1.244938 1.250255 1.262280 1.282759 1.303026 1.317848 1.377107 1.413757 1.434872 1.461406 1.475120 1.506746 1.533913 1.562745 1.662954 22.364843 22.481199 22.518376 22.566420 22.588514 22.590937 22.599116 22.617627 22.643560 22.650783 22.679991 22.687442 22.693306 22.700304 22.704076 22.713897 22.732141 22.780214 22.837989 31.536949 31.577728 22.044896 22.048557 15.957687 15.953769 15.953271 15.958322 15.957399 15.958389 15.955210 15.957878 15.956220 15.952426 15.956727 15.956649 15.955081 15.957781 15.956386 15.958449 15.952774 15.958344 15.957547 1.795159 1.680054 1.359350 1.506228 1.566409 1.442616 1.462805 1.492969 1.539464 1.649010 1.581185 1.465310 1.434722 1.504482 1.495384 1.375822 1.488708 1.369153 1.473288 1.198224 1.184161 1.358449 1.130824 1.071530 1.067661 1.205652 1.187282 1.127047 1.153319 1.258059 1.191639 1.160265 1.340359 1.139532 1.288495 1.259182 1.232962 1.269195 1.232732 1.327200 1.236298 1.348352 1.165842 1.282025 1.290497 1.332332 1.305409 1.304247 1.269995 1.423437 1.364670 1.149167 1.325983 1.350060 1.661550 1.448556 1.556658 1.571566 1.315924 1.161404 1.101161 1.229211 1.319494 1.002662 1.136754 1.187169 1.205419 1.178185 1.392100 1.516068 1.308477 1.233264 1.233424 1.201259 1.320521 1.215804 1.104782 1.312872 1.310816 1.246303 1.337427 1.155142 1.440357 1.465161 1.357683 1.327346 1.505921 1.160458 1.366751 1.366527 1.416273 1.327156 1.281767 1.420505 1.350720 1.750348 1.515718 1.643082 1.437321 1.280090 1.521519 1.642634 1.438707 1.275389 1.480620 1.509263 1.411141 1.719009 1.544646 1.520103 1.822261 1.571409 1.391421 1.811802 1.590407 1.738711 1.574578 1.595095 1.937671 1.989532 2.058882 1.793028 1.665440 1.658026 1.960237 1.868871 1.850309 1.895562 1.922506 1.758216 2.133829 2.053999 2.133722 2.563795 2.052289 2.319696 2.237169 2.060216 2.062152 2.316722 2.202752 2.033414 1.947175 2.548908 2.114979 2.060274 1.988363 2.208284 1.901924 1.776195 1.931742 2.051851 2.506700 1.914144 2.266119 2.503464 2.468428 2.160209 2.209293 2.732696 2.731085 1.730846 1.930377 1.997545 2.134470 2.218761 2.697375 2.349969 2.836681 2.716528 2.622666 2.745364 2.830274 2.982668 2.898001 3.009249 2.960274 2.923571 2.965136 2.960130 2.983432 3.015492 2.762247 2.918848 2.974746 2.804729 2.950588 2.724869 2.843059 2.851178 2.659504 2.754289 2.741060 2.697925 2.656821 2.752437 2.758868 2.813478 2.748652 2.658938 2.799060 2.775565 2.760883 2.940246 2.955438 2.832042 2.894153 3.007007 2.769137 3.061910 2.951409 3.019923 3.207789 3.641894 3.203678 3.979179 57.407696 57.418070 57.415814 57.408131 57.411239 57.408651 57.413907 57.409618 57.403972 57.404310 57.372800 57.391907 57.388572 57.395432 57.385695 57.387930 57.395429 57.388529 57.389403 80.071808 80.072479 8.422790237599D+02 PT2946.200S 2018-03-25T14:51:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.132417 -0.488477 -0.038875 -0.070900 -0.055595 -0.548554 -0.458636 -0.463796 -0.450531 -0.419130 -0.399000 0.158013 -0.375148 0.120245 -0.521507 0.178450 0.183345 -0.437203 -0.385573 -0.261269 -0.224553 0.195908 0.195560 0.203577 0.243194 0.180704 0.209046 0.193799 0.202983 0.193693 0.235369 0.192056 0.200295 0.207952 0.199478 0.191069 0.195525 0.211698 0.205333 0.226126 0.292852 0.237186 0.234721 0.221277 0.221709 0.00000 -9.91572 -9.91356 -9.89870 -9.89623 -9.89496 -9.89383 -9.89215 -9.89166 -9.89057 -9.89007 -9.88833 -9.88673 -9.88567 -9.88537 -9.88423 -9.87887 -0.88898 -0.84428 -0.75521 -0.75181 -0.72072 -0.70645 -0.68450 -0.66814 -0.65804 -0.65241 -0.62652 -0.58517 -0.57449 -0.55054 -0.54060 -0.53420 -0.51730 -0.50942 -0.48364 -0.47182 -0.46499 -0.43758 -0.42723 -0.42121 -0.41227 -0.40323 -0.39070 -0.38450 -0.37906 -0.37403 -0.37292 -0.37239 -0.36246 -0.35914 -0.35176 -0.34658 -0.33275 -0.32388 -0.32236 -0.31328 -0.30487 -0.30383 -0.30149 -0.29013 -0.28725 -0.28423 -0.27890 -0.27624 -0.25680 -0.25023 -0.24729 -0.23079 -0.18833 -0.16586 -0.16177 -0.03223 -0.00150 0.03695 0.05133 0.07878 0.08334 0.08862 0.09760 0.10321 0.10693 0.10917 0.11959 0.12312 0.12605 0.13016 0.13273 0.13489 0.14209 0.14387 0.14608 0.15818 0.16021 0.16385 0.16824 0.17173 0.17258 0.17959 0.18505 0.19033 0.19377 0.19761 0.20081 0.20311 0.20751 0.20952 0.21356 0.21643 0.22081 0.22580 0.23234 0.23491 0.24234 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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 1.15940 0.83083 0.82703 0.79332 0.90143 0.90815 1.19919 0.06547 0.07167 0.35991 1.15910 0.83113 0.82030 0.75462 0.98657 1.00661 1.13239 0.18165 0.20457 0.41237 1.17433 0.81407 0.71750 0.60670 0.85046 0.86181 0.89851 0.03046 -0.00517 0.08768 1.17433 0.81404 0.71986 0.60440 0.88619 0.85794 0.87015 0.08432 0.01856 0.03618 1.17433 0.81395 0.72474 0.59925 0.87366 0.83497 0.89574 0.00904 0.01861 0.10584 1.17429 0.81409 0.72217 0.64865 0.86552 0.87094 0.92454 0.11022 0.15258 0.25328 1.17434 0.81409 0.72910 0.66640 0.80268 0.91138 0.91355 0.04775 0.16072 0.23815 1.17431 0.81418 0.72130 0.65514 0.89685 0.88714 0.86908 0.17499 0.15590 0.10842 1.17428 0.81422 0.72141 0.63547 0.90719 0.88854 0.86511 0.17803 0.14203 0.11906 1.17430 0.81427 0.72265 0.62355 0.91005 0.88168 0.86178 0.20386 0.12806 0.09209 1.17431 0.81424 0.72232 0.63088 0.88639 0.85478 0.91040 0.15979 0.06087 0.18047 1.17432 0.81383 0.74993 0.39438 0.90546 0.82446 0.85051 -0.04752 0.00521 0.16847 1.17434 0.81418 0.73218 0.63063 0.86073 0.84326 0.92064 0.07254 0.12263 0.20397 1.17424 0.81386 0.73734 0.43394 0.88735 0.89380 0.84813 -0.07572 0.01343 0.16321 1.17424 0.81416 0.72151 0.65103 0.88187 0.88714 0.91433 0.11748 0.16515 0.18326 1.17430 0.81382 0.74789 0.45372 0.91737 0.88105 0.82912 -0.05390 -0.10379 0.16585 1.17432 0.81391 0.75815 0.31111 0.83419 0.92832 0.83183 -0.00902 -0.00314 0.16676 1.17436 0.81403 0.74812 0.56069 0.89997 0.91637 0.79983 0.07653 0.20546 0.23848 1.17433 0.81414 0.74417 0.53757 0.89940 0.91052 0.82240 0.04909 0.18695 0.24119 1.17440 0.81416 0.75108 0.52522 0.91603 0.88825 0.80329 0.14005 0.01289 0.23144 1.17441 0.81418 0.75272 0.53059 0.90807 0.89843 0.79644 0.09145 0.06043 0.19975 0.51732 0.29090 0.51645 0.29120 0.50815 0.30302 0.51278 0.24207 0.51575 0.31389 0.51652 0.27398 0.51134 0.30578 0.51417 0.28772 0.51463 0.29381 0.51251 0.25267 0.51531 0.29710 0.51521 0.28615 0.51523 0.27817 0.51506 0.28594 0.51388 0.30019 0.51124 0.29961 0.51709 0.27108 0.51136 0.28391 0.51146 0.26357 0.49429 0.20816 0.51656 0.25231 0.51567 0.25691 0.51664 0.26654 0.51642 0.26567 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 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.116400 -0.489301 -0.036355 -0.065974 -0.050113 -0.536278 -0.458156 -0.457315 -0.445340 -0.412294 -0.394459 0.160957 -0.375108 0.110416 -0.510170 0.174588 0.193590 -0.433854 -0.379758 -0.256807 -0.226468 0.191778 0.192358 0.188830 0.245146 0.170360 0.209495 0.182878 0.198109 0.191554 0.234827 0.187586 0.198635 0.206599 0.199005 0.185926 0.189152 0.211833 0.204736 0.224971 0.297549 0.231126 0.227422 0.216823 0.217903 0.00000 -9.54392869e-01 -2.24191251e-01 5.74108268e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4258 -0.5698 1.4592 2.8877 -127.3145 -115.6742 -127.7386 -1.5290 -2.5445 -4.6209 -3.7388 7.9016 -4.1628 -1.5290 -2.5445 -4.6209 35.3193 -0.5775 4.5893 29.5933 -1.2705 -11.4482 3.1706 -0.3159 7.3491 -13.4298 -7857.4024 -1609.1916 -646.6804 -81.8018 -145.2943 -63.7227 -32.2737 0.8171 3.5645 -1554.3610 -1505.0069 -386.8143 -36.5368 12.7117 7.1681 0 -846.7793765 8.003E-9 3.906E-5 -2.7796735,5.8746172,-3.0949437,-1.1368066,-1.8917435,-3.4355023 C01 [X(C19H24N2)] -0.9543929 -0.2241913 0.5741083 @ 0.000035453 0.000019475 -0.000044040 0.000018968 0.000000370 -0.000129620 0.000048884 -0.000002153 0.000025349 -0.000037771 -0.000004713 -0.000030866 0.000013527 -0.000018023 0.000140487 -0.000070736 0.000009805 0.000027886 -0.000007965 0.000044153 0.000044269 -0.000019340 -0.000020098 -0.000042123 -0.000018487 -0.000034475 0.000025906 -0.000018666 0.000042407 0.000024220 0.000037964 -0.000019238 0.000018707 0.000031239 0.000040537 0.000059493 0.000003467 0.000052483 0.000024597 -0.000137066 -0.000010015 -0.000031561 0.000059668 -0.000050416 -0.000010554 0.000011749 -0.000034228 0.000076795 -0.000046720 0.000099771 0.000013696 0.000099061 -0.000022890 0.000002460 0.000114805 -0.000002389 -0.000043200 -0.000026859 0.000117949 -0.000039473 -0.000083997 -0.000089194 0.000069978 -0.000001640 0.000000704 -0.000023893 0.000010300 0.000002135 -0.000004517 0.000008676 -0.000001754 -0.000069292 0.000034199 0.000007662 0.000006090 0.000012470 -0.000009344 -0.000021484 -0.000008592 -0.000011483 -0.000011762 0.000010868 -0.000016821 -0.000029988 0.000001898 -0.000002325 0.000005376 0.000005243 -0.000022449 0.000016329 0.000002996 0.000013810 -0.000008045 0.000006327 0.000008790 0.000003568 -0.000008341 -0.000023820 -0.000008017 -0.000002455 -0.000010333 0.000005295 -0.000013218 -0.000008989 -0.000014918 -0.000015903 -0.000009562 -0.000003230 -0.000005450 -0.000005094 -0.000014230 -0.000006617 -0.000016645 -0.000007983 0.000013748 -0.000006579 -0.000032177 -0.000027227 0.000019642 -0.000008508 -0.000004752 -0.000032960 0.000041650 -0.000029874 0.000031101 -0.000009261 -0.000030549 -0.000018689 0.000019230 0.000012489 -0.000020346 -0.000001149 0.000028225 0.000014229 -0.000011487 256.2166999999999 AuxInfo=1/0/N:10,11,20,21,8,9,18,19,15,13,6,7,3,4,16,14,17,5,12,2,1/CRV:3.3,4.3,7.3,8.3,15.3,16.3,17.3,19.3/rA:45NNCCCCCCCCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s1s4;s3;s4;s8;s9s10;s2s5;s1;s12;s13s14;s14;s2s16;s16;s17;s18;s19s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s2;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000278316 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.2166999999999 0 1 AuxInfo=1/0/N:10,11,20,21,8,9,18,19,15,13,6,7,3,4,16,14,17,5,12,2,1/CRV:3.3,4.3,7.3,8.3,15.3,16.3,17.3,19.3/rA:45NNCCCCCCCCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s1s4;s3;s4;s8;s9s10;s2s5;s1;s12;s13s14;s14;s2s16;s16;s17;s18;s19s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s2;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24561.inp" -scrdir="/scratch/" chk=000278316-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 000278316 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000149 0.000044 0.016057 0.004927 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.332574e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1672.2763090472 258 600 258 76 76 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 45 45 45 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 0 256.2166999999999 AuxInfo=1/0/N:10,11,20,21,8,9,18,19,15,13,6,7,3,4,16,14,17,5,12,2,1/CRV:3.3,4.3,7.3,8.3,15.3,16.3,17.3,19.3/rA:45NNCCCCCCCCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s1s4;s3;s4;s8;s9s10;s2s5;s1;s12;s13s14;s14;s2s16;s16;s17;s18;s19s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s2;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.774487 0.000000 2.943115 4.585411 0.000000 2.504700 5.380686 1.558798 0.000000 1.491240 2.580466 2.553229 2.960247 0.000000 2.481669 3.101201 1.549873 2.558776 1.550003 0.000000 1.481953 5.001104 2.542375 1.546494 2.445087 2.922837 0.000000 4.371529 5.560685 1.551048 2.566329 3.947088 2.580221 3.925878 0.000000 3.121994 5.909083 2.578382 1.549998 3.784202 3.202576 2.570865 2.984592 0.000000 4.748885 6.071120 2.581145 3.001715 4.595561 3.222716 4.428900 1.548156 2.555955 0.000000 4.503713 6.706145 3.007183 2.562905 4.841562 3.819336 3.944393 2.550672 1.547049 1.547670 0.000000 2.431833 1.406193 3.914750 4.366737 1.507103 2.557857 3.756101 5.136384 4.917005 5.608333 5.947837 0.000000 1.486464 4.157138 4.379499 3.840083 2.482516 3.825999 2.475710 5.845456 4.390574 6.215492 5.862026 2.771240 0.000000 2.823480 2.284127 5.037708 5.161051 2.581857 3.770677 4.284538 6.301201 5.519960 6.593213 6.708878 1.391462 2.486637 0.000000 2.503211 3.716526 5.302121 4.972644 3.055234 4.353882 3.828225 6.660323 5.241462 6.857190 6.628062 2.525671 1.547048 1.507766 0.000000 4.240206 2.291327 6.156860 6.471762 3.755852 4.736306 5.700741 7.290906 6.762686 7.545134 7.826989 2.288168 3.896694 1.449524 2.697333 0.000000 4.668610 1.402301 5.908466 6.562926 3.738947 4.401132 6.038840 6.879268 6.948605 7.244488 7.806405 2.286511 4.699895 2.326470 3.814124 1.443975 0.000000 5.439729 3.625159 7.537634 7.755547 5.130144 6.125222 6.906963 8.660302 7.939079 8.818991 9.031886 3.693618 4.858398 2.642746 3.441066 1.419711 2.464976 0.000000 6.070200 2.553817 7.091862 7.869306 5.075110 5.570282 7.423840 7.921212 8.217723 8.264125 8.959392 3.671102 6.091203 3.677918 5.121126 2.501098 1.410675 2.883496 0.000000 6.664512 4.181586 8.485742 8.876718 6.154832 6.998367 8.132132 9.499654 9.058966 9.664542 10.035336 4.655220 6.194860 3.855102 4.823890 2.438782 2.800689 1.409584 2.470913 0.000000 6.929014 3.770233 8.294075 8.926627 6.132748 6.765640 8.354880 9.175610 9.181457 9.419296 10.003551 4.646831 6.712545 4.254435 5.512478 2.836358 2.413233 2.469257 1.411478 1.425951 0.000000 3.327634 4.785134 1.113262 2.167525 2.775301 2.152643 2.783756 2.170045 3.508309 3.515114 3.958558 4.176225 4.597036 5.356707 5.649351 6.464182 6.152596 7.866119 7.311794 8.791805 8.552512 0.000000 3.434095 6.358993 2.169565 1.112195 3.899091 3.492698 2.156221 2.825991 2.164195 3.386160 2.809951 5.363984 4.625260 6.168689 5.899197 7.503143 7.580530 8.790023 8.881871 9.924021 9.964958 2.408995 0.000000 2.151613 2.986675 2.765932 3.289166 1.129410 2.168311 2.662659 4.212369 4.447612 5.166058 5.462125 2.155751 2.854243 3.208356 3.651653 4.297245 4.177492 5.654857 5.441496 6.627764 6.539447 2.514402 3.995316 0.000000 2.744232 3.264722 2.208471 2.883623 2.166778 1.104329 3.360499 2.838544 2.954851 2.914445 3.476375 2.766837 4.061123 3.765127 4.329571 4.639900 4.379111 5.943863 5.503959 6.800213 6.614929 3.091057 3.913050 3.079626 0.000000 3.444401 2.854005 2.177363 3.511282 2.190608 1.109985 3.913628 2.817431 4.200529 3.644643 4.570892 2.823890 4.654867 4.177691 5.042810 4.882041 4.220772 6.281104 5.205400 6.967358 6.514578 2.451126 4.312021 2.490526 1.786269 0.000000 2.107023 5.860582 3.504611 2.183699 3.393609 3.924849 1.106785 4.738202 2.740400 5.016441 4.207114 4.532467 2.628272 4.787412 3.995555 6.232622 6.768637 7.310633 8.173537 8.614358 8.990239 3.801497 2.536858 3.666516 4.182507 4.963031 0.000000 2.158176 5.231156 2.835436 2.188225 2.720704 3.343434 1.123830 4.267307 3.522948 5.080844 4.741634 4.064390 2.824449 4.673725 4.291483 6.054850 6.316010 7.280591 7.675373 8.474084 8.645277 2.613155 2.412272 2.445273 4.050331 4.138609 1.796421 0.000000 5.015829 6.515631 2.177091 2.855911 4.721499 3.514346 4.268879 1.109903 3.399528 2.172721 2.824022 6.029785 6.448025 7.184113 7.429222 8.244390 7.863599 9.625025 8.925981 10.502634 10.193292 2.418477 2.664076 4.810700 3.886201 3.748709 4.986633 4.448149 0.000000 4.962801 5.371637 2.190564 3.525378 4.220952 2.760558 4.725683 1.109025 3.990928 2.194306 3.514858 5.229541 6.406001 6.502150 7.089049 7.323233 6.699936 8.702368 7.597261 9.401647 8.915799 2.544965 3.837606 4.408799 3.067559 2.542983 5.639360 4.965203 1.779682 0.000000 2.765988 5.243880 2.884316 2.182213 3.410829 2.931815 2.779625 3.418209 1.106500 2.856695 2.191248 4.272258 3.976073 4.751884 4.537426 5.914383 6.155520 7.031392 7.401015 8.130620 8.291625 3.899864 3.080676 4.294533 2.384901 3.951869 2.994517 3.846521 4.097400 4.248718 0.000000 3.531813 6.729035 3.527673 2.180685 4.507761 4.186999 2.808399 3.983389 1.108747 3.515434 2.189143 5.612003 4.545950 6.018067 5.467543 7.322520 7.685045 8.408451 8.995989 9.609834 9.869873 4.322729 2.469203 5.126308 3.957412 5.229229 2.522492 3.757769 4.215400 5.034468 1.774158 0.000000 5.854413 6.966059 3.531039 4.002922 5.646056 4.210570 5.481866 2.185780 3.516390 1.107443 2.192077 6.621551 7.322620 7.636199 7.947081 8.521574 8.132379 9.784338 9.062729 10.562037 10.239066 4.332793 4.204554 6.166681 3.902179 4.459320 6.037724 6.080247 2.478230 2.531372 3.867200 4.356014 0.000000 4.600851 5.437260 2.887702 3.424971 4.338641 2.955341 4.632429 2.191849 2.843363 1.108480 2.181086 5.093524 6.020550 6.025519 6.420236 6.841142 6.506578 8.062513 7.456363 8.836112 8.569149 3.909509 4.080336 5.076159 2.327998 3.320483 5.253439 5.382321 3.093830 2.514292 2.698097 3.853899 1.776057 0.000000 5.163902 7.274802 4.018499 3.521743 5.593310 4.603788 4.753740 3.513256 2.190295 2.192158 1.107417 6.539788 6.435224 7.169590 7.041310 8.219121 8.260022 9.330316 9.367423 10.313749 10.330701 5.021418 3.816634 6.335045 4.039499 5.350766 4.868189 5.654372 3.830809 4.359813 2.510570 2.533650 2.537504 2.498894 0.000000 5.125918 7.546838 3.403226 2.842083 5.510024 4.531146 4.274726 2.824749 2.182977 2.178114 1.110590 6.752592 6.452963 7.549959 7.390257 8.733231 8.710682 9.966896 9.888274 11.002198 10.967514 4.142236 2.634294 5.964864 4.387999 5.239887 4.452610 4.908937 2.644246 3.836396 3.101098 2.496905 2.494766 3.090766 1.780267 0.000000 2.162607 4.283649 4.692645 4.306555 2.728784 4.206837 2.860733 6.230267 5.149444 6.834526 6.582013 3.020000 1.120987 2.850888 2.187551 4.135029 4.841772 5.088269 6.186304 6.362294 6.827048 4.643852 4.952933 2.648144 4.679923 4.879561 3.126475 2.755815 6.750324 6.713558 4.872618 5.336684 7.928902 6.714639 7.267703 7.076824 0.000000 2.106092 5.227650 4.889228 4.008462 3.412634 4.586720 2.595905 6.300395 4.391402 6.544904 5.931238 3.832144 1.105507 3.441048 2.186983 4.808382 5.724509 5.618161 7.105337 7.002134 7.641631 5.152104 4.655564 3.772062 4.737995 5.520809 2.262797 3.022093 6.800183 6.999962 4.077062 4.270372 7.638692 6.440615 6.428301 6.435157 1.794506 0.000000 3.446737 4.392847 6.289746 5.921620 3.976666 5.371395 4.644085 7.696539 6.252346 7.946819 7.679413 3.348441 2.180571 2.170857 1.108226 2.971442 4.249196 3.339054 5.430910 4.725353 5.604003 6.533429 6.777761 4.378064 5.414007 5.999391 4.700499 4.954427 8.427562 8.114936 5.590431 6.387075 9.041024 7.526932 8.091322 8.401735 2.431520 2.586032 0.000000 2.856795 4.282440 5.573349 5.096988 3.617206 4.656989 4.114247 6.800346 5.031748 6.745465 6.387312 3.151170 2.181716 2.164835 1.108144 3.151428 4.306541 3.706373 5.550156 5.073507 5.846646 6.103340 6.056588 4.412534 4.380269 5.438657 4.111509 4.802340 7.599956 7.298459 4.208014 5.162239 7.809596 6.244037 6.634441 7.210574 3.090850 2.436710 1.783006 0.000000 4.264560 1.017164 4.396430 5.449398 2.882149 2.977544 5.302475 5.182916 6.047571 5.808025 6.650442 2.160875 4.875724 3.260366 4.633788 3.275736 2.158626 4.554004 2.919056 4.939708 4.285055 4.521317 6.363030 3.131372 3.251138 2.377995 6.263881 5.461856 6.125023 4.811158 5.483354 6.968834 6.608092 5.204921 7.271459 7.447999 4.949708 5.941584 5.351732 5.183850 0.000000 5.598178 4.481935 7.990221 8.002297 5.570017 6.670269 7.031196 9.177313 8.116413 9.270162 9.308330 4.261290 4.792018 2.988214 3.289850 2.190612 3.467452 1.096066 3.979503 2.179610 3.462169 8.344582 9.013373 6.114034 6.460590 6.974698 7.274810 7.437729 10.107599 9.334315 7.207088 8.449056 10.270044 8.550374 9.558258 10.224303 5.067334 5.373665 2.934833 3.420140 5.460847 0.000000 6.636778 2.899072 7.230482 8.189880 5.475086 5.744792 7.898839 7.909517 8.585621 8.316491 9.179051 4.222004 6.831190 4.518231 6.008633 3.499580 2.194611 3.979574 1.096095 3.466303 2.185456 7.398161 9.164765 5.757463 5.728476 5.180323 8.738035 8.100799 8.901281 7.438939 7.826738 9.449471 9.024529 7.515147 9.617194 10.083678 6.885355 7.881481 6.393001 6.457615 2.877486 5.075554 0.000000 7.598066 5.276501 9.535360 9.861654 7.185030 8.057427 9.068707 10.555052 9.988991 10.668008 10.988090 5.697337 7.017365 4.790192 5.580901 3.434018 3.896390 2.172599 3.452716 1.095915 2.181110 9.854957 10.910610 7.659708 7.822789 8.054404 9.480209 9.423246 11.561337 10.475132 9.034590 10.484637 11.562980 9.819717 11.215238 11.967414 7.185430 7.742231 5.336784 5.747993 6.031019 2.507305 4.357623 0.000000 8.000138 4.700767 9.233150 9.938264 7.150104 7.699393 9.414900 10.038178 10.181075 10.274470 10.935156 5.683794 7.805575 5.348513 6.603063 3.932038 3.411179 3.452841 2.171312 2.184051 1.095876 9.476840 10.973722 7.523785 7.537453 7.358732 10.071294 9.689995 11.063491 9.700355 9.285552 10.897706 11.040242 9.394117 11.240558 11.909401 7.896018 8.736311 6.661068 6.914839 5.077149 4.354890 2.511031 2.498456 0.000000 C19H24N2 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 0 256.2166999999999 AuxInfo=1/0/N:10,11,20,21,8,9,18,19,15,13,6,7,3,4,16,14,17,5,12,2,1/CRV:3.3,4.3,7.3,8.3,15.3,16.3,17.3,19.3/rA:45NNCCCCCCCCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s1s4;s3;s4;s8;s9s10;s2s5;s1;s12;s13s14;s14;s2s16;s16;s17;s18;s19s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s2;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7040356 0.1658798 0.1475348 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= 15225 NPrTT= 76758 LenC2= 13495 LenP2D= 43120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.05D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 247 247 247 248 248 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -846.402884445753 -846.488672166501 -0.085787720748 -846.732012472515 -0.243340306014 -846.739186894062 -0.007174421547 -846.777451211049 -0.038264316987 -846.778884841567 -0.001433630518 -846.778960693322 -0.000075851755 -846.778980222956 -0.000019529634 -846.779356090306 -0.000375867349 -846.779354916001 0.000001174305 -846.779357084787 -0.000002168787 -846.779357151711 -0.000000066924 -846.779357183220 -0.000000031509 -846.779357184297 -0.000000001077 -846.779357184406 -0.000000000109 -846.779357184460 -0.000000000055 -846.779357184438 0.000000000023 -846.779357184 17 8.422791390699e+02 -5.310809496233e+03 1.949474690932e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072886. IVT= 221860 IEndB= 221860 NGot= 939524096 MDV= 381138071 LenX= 381138071 LenY= 381071066 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= 33411 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566864191. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 4.54D+02 1.05D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.11D+02 1.57D+00. 135 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 4.72D-01 6.55D-02. 135 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 1.29D-04 8.83D-04. 71 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.74D-08 1.33D-05. 4 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 1.55D-12 7.97D-08. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.22D-15 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 617 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.948 10.314 204.639 -19.568 13.040 147.799 459.611 15.562 380.311 -61.926 47.251 271.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4950.100S 2018-03-25T15:12:07.000+02:00 -14.03266 -13.98614 -9.93539 -9.92730 -9.92459 -9.91572 -9.91356 -9.89870 -9.89623 -9.89495 -9.89383 -9.89215 -9.89166 -9.89057 -9.89007 -9.88833 -9.88673 -9.88567 -9.88537 -9.88423 -9.87887 -0.88899 -0.84428 -0.75521 -0.75181 -0.72072 -0.70645 -0.68450 -0.66814 -0.65804 -0.65241 -0.62652 -0.58517 -0.57450 -0.55054 -0.54060 -0.53420 -0.51730 -0.50942 -0.48364 -0.47182 -0.46499 -0.43758 -0.42723 -0.42120 -0.41227 -0.40323 -0.39070 -0.38451 -0.37906 -0.37403 -0.37292 -0.37239 -0.36246 -0.35913 -0.35176 -0.34658 -0.33275 -0.32388 -0.32236 -0.31328 -0.30487 -0.30383 -0.30149 -0.29013 -0.28725 -0.28423 -0.27890 -0.27624 -0.25680 -0.25023 -0.24729 -0.23079 -0.18833 -0.16586 -0.16177 -0.03223 -0.00150 0.03696 0.05132 0.07878 0.08335 0.08862 0.09760 0.10321 0.10693 0.10917 0.11959 0.12312 0.12605 0.13016 0.13273 0.13489 0.14209 0.14387 0.14608 0.15818 0.16022 0.16385 0.16824 0.17173 0.17258 0.17960 0.18505 0.19033 0.19377 0.19761 0.20081 0.20311 0.20751 0.20951 0.21356 0.21642 0.22081 0.22580 0.23234 0.23491 0.24234 0.24822 0.24979 0.25575 0.26327 0.27347 0.28029 0.28591 0.29090 0.29395 0.30049 0.30412 0.30954 0.31626 0.32284 0.32792 0.32989 0.33644 0.34180 0.35353 0.35877 0.36168 0.36622 0.37176 0.37337 0.38561 0.38845 0.39525 0.39929 0.40536 0.40612 0.41109 0.41763 0.42107 0.42536 0.43285 0.43941 0.44534 0.46075 0.47448 0.47863 0.48413 0.48583 0.49400 0.50202 0.50999 0.51516 0.52173 0.53187 0.54329 0.55332 0.55741 0.57517 0.57975 0.59749 0.60169 0.61089 0.62487 0.62880 0.63739 0.64505 0.66832 0.68456 0.71055 0.72961 0.75483 0.76208 0.77880 0.79600 0.80540 0.83050 0.84024 0.84746 0.86648 0.87147 0.88402 0.90751 0.92570 0.93262 0.94509 0.94927 0.97072 0.97936 0.98974 1.00032 1.01336 1.02187 1.02567 1.06130 1.07325 1.08986 1.09057 1.09167 1.10922 1.11583 1.13674 1.14307 1.14773 1.15786 1.17300 1.18306 1.18574 1.19624 1.20992 1.22015 1.24493 1.25026 1.26228 1.28276 1.30303 1.31784 1.37711 1.41376 1.43488 1.46140 1.47512 1.50675 1.53391 1.56275 1.66295 22.36484 22.48120 22.51838 22.56642 22.58851 22.59094 22.59912 22.61763 22.64356 22.65078 22.67999 22.68744 22.69331 22.70030 22.70408 22.71390 22.73214 22.78021 22.83799 31.53695 31.57772 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 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.116332 -0.489322 -0.036258 -0.065889 -0.050177 -0.536302 -0.458195 -0.457347 -0.445360 -0.412290 -0.394467 0.161042 -0.375181 0.110351 -0.510108 0.174543 0.193573 -0.433849 -0.379730 -0.256802 -0.226467 0.191767 0.192329 0.188842 0.245149 0.170360 0.209503 0.182880 0.198102 0.191552 0.234823 0.187585 0.198633 0.206593 0.199007 0.185918 0.189154 0.211845 0.204736 0.224963 0.297551 0.231126 0.227415 0.216824 0.217907 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 N N C C C C C C C C C C C C C C C C C C C -0.116332 -0.191771 0.155509 0.126440 0.138665 -0.120793 -0.065811 -0.067694 -0.022952 -0.007064 -0.009541 0.161042 0.025819 0.110351 -0.080409 0.174543 0.193573 -0.202722 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