Gaussian 09 GINC-KIMIK2064 CBGUSER 000272070 EM64L-G09RevD.01 15-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 230.19929999999988 0 1 AuxInfo=1/0/N:16,17,19,18,15,14,5,6,12,10,8,9,3,2,13,4,7,11,1/E:(1,2)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,15.3,18.3/rA:46NCCCCCCCCCC3CC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1;s5s7;s6s7;s4;s4;s10;s11s12;s11;s13;s1;s1;s14;s15s18;s2;s3;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3908.inp" -scrdir="/scratch/" chk=000272070.chk nprocshared=4 mem=3GB #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 000272070 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 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 7 16 17 3 5 6 20 4 21 22 10 11 23 8 24 25 9 26 27 8 9 28 29 30 31 32 12 33 34 13 14 13 35 36 15 18 37 19 38 39 40 41 42 43 44 19 45 46 1.512 1.4967 1.4948 1.5409 1.5424 1.5415 1.1175 1.5366 1.1072 1.1078 1.5587 1.5131 1.1168 1.532 1.1059 1.1062 1.5334 1.1063 1.1066 1.5481 1.5459 1.12 1.1066 1.1082 1.1078 1.1052 1.5481 1.1024 1.1012 1.4164 1.3877 1.5019 1.1046 1.1047 1.3881 1.4063 1.0866 1.406 1.0861 1.1027 1.0994 1.1016 1.1019 1.1017 1.0993 1.3947 1.0879 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 16 3 3 3 5 5 6 2 2 2 4 4 21 3 3 3 10 10 11 2 2 2 8 8 24 2 2 2 9 9 26 1 1 1 8 8 9 5 5 5 7 7 29 6 6 6 7 7 31 4 4 4 12 12 33 4 4 13 10 10 10 13 13 35 11 11 12 11 11 18 13 13 19 1 1 1 39 39 40 1 1 1 42 42 43 14 14 19 15 15 18 1 1 1 2 2 2 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 16 17 17 5 6 20 6 20 20 4 21 22 21 22 22 10 11 23 11 23 23 8 24 25 24 25 25 9 26 27 26 27 27 8 9 28 9 28 28 7 29 30 29 30 30 7 31 32 31 32 32 12 33 34 33 34 34 13 14 14 13 35 36 35 36 36 12 15 15 18 37 37 19 38 38 39 40 41 40 41 41 42 43 44 43 44 44 19 45 45 18 46 46 110.7351 112.3237 108.779 110.2341 111.3533 108.9062 109.6296 108.2472 108.3943 112.831 109.8497 109.9459 109.544 109.2954 105.084 112.927 111.8264 109.1538 104.4798 109.2966 109.0153 111.0637 110.0231 110.0524 109.5548 110.0401 105.9807 111.4002 109.9837 109.8385 109.9412 109.6144 105.9151 108.057 110.6109 111.3477 109.0872 109.0639 108.6358 111.2831 109.7755 110.4101 110.358 109.1817 105.6834 111.018 110.2831 109.1893 109.3964 110.6963 106.1449 107.7392 111.0873 110.3683 110.4706 110.8725 106.3351 111.2693 128.2846 120.4391 105.2634 111.3861 111.3863 111.2936 111.2235 106.3891 111.2342 120.803 127.9622 118.7787 121.0373 120.184 118.5903 121.0845 120.3252 109.4058 114.7971 108.8037 108.2958 106.8062 108.4368 108.9405 109.348 114.8731 106.4225 108.7209 108.2033 120.6895 119.3803 119.9302 120.6983 119.3673 119.9344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 17 17 17 7 7 7 17 17 17 7 7 7 16 16 16 5 5 5 6 6 6 20 20 20 3 3 3 6 6 6 20 20 20 3 3 3 5 5 5 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 11 11 11 23 23 23 3 3 10 10 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 1 1 1 9 9 9 28 28 28 1 1 1 8 8 8 28 28 28 4 4 4 33 33 33 34 34 34 4 4 14 14 4 4 13 13 10 10 35 35 36 36 11 11 12 12 11 11 37 37 13 13 38 38 14 14 45 45 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 7 7 7 7 7 7 16 16 16 16 16 16 17 17 17 17 17 17 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 8 9 28 8 9 28 39 40 41 39 40 41 42 43 44 42 43 44 4 21 22 4 21 22 4 21 22 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 11 23 10 11 23 10 11 23 12 33 34 12 33 34 12 33 34 13 14 13 14 13 14 7 29 30 7 29 30 7 29 30 7 31 32 7 31 32 7 31 32 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 13 35 36 13 35 36 13 35 36 12 15 12 15 18 37 18 37 11 15 11 15 11 15 19 38 19 38 19 45 19 45 18 46 18 46 15 46 15 46 -66.5847 174.0694 53.169 171.5753 52.2294 -68.671 58.5353 -63.4286 174.8807 -177.5676 60.4685 -61.2222 -69.2651 174.8037 52.9515 167.7875 51.8563 -69.9959 -166.7783 70.6825 -44.4894 71.3154 -51.2237 -166.3957 -48.159 -170.6981 74.1299 -179.4203 59.1061 -57.3142 -56.4995 -177.9731 65.6066 61.5578 -59.9158 -176.336 178.8527 56.6922 -59.5003 56.5968 -65.5637 178.2438 -61.369 176.4705 60.278 71.3721 -171.1212 -50.4135 -165.9177 -48.4111 72.2967 -51.2812 66.2255 -173.0668 122.9387 1.8145 -115.8771 1.1925 -119.9317 122.3767 -115.3562 123.5196 5.828 -123.3635 57.607 -0.8951 -179.9246 115.8482 -63.1813 57.9316 -179.6023 -63.48 179.6789 -57.8549 58.2674 -64.1818 58.2844 174.4067 -57.8383 63.5807 179.8451 64.3468 -174.2342 -57.9698 -179.6154 -58.1964 58.068 -177.5412 60.3293 -55.4157 -57.2359 -179.3654 64.8896 61.2762 -60.8533 -176.5982 175.6985 53.7611 -62.8641 56.9763 -64.9611 178.4136 -61.8034 176.2592 59.634 -1.0715 -121.8103 119.5829 120.4374 -0.3015 -118.9082 -121.9403 117.3209 -1.2859 0.2369 -179.4993 179.3533 -0.3828 179.3231 -0.6203 0.372 -179.5714 0.5364 -179.751 121.336 -58.9515 -120.2248 59.4877 0.1298 -179.8976 -179.5582 0.4144 -0.1218 179.9126 179.8221 -0.1435 0.1218 -179.9547 -179.851 0.0725 -0.1275 179.9494 179.8379 -0.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 276 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 70605 LenC2= 12207 LenP2D= 38605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.79D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00267 0.00340 0.00352 0.00422 0.00483 0.00496 0.00536 0.00562 0.01031 0.01319 0.01552 0.01751 0.01853 0.01955 0.02055 0.02086 0.02090 0.02132 0.02156 0.02170 0.03130 0.03334 0.03376 0.03542 0.03731 0.03802 0.04042 0.04231 0.04468 0.04607 0.04709 0.04773 0.04827 0.04863 0.05238 0.05265 0.05408 0.05684 0.05877 0.05945 0.06658 0.06785 0.06828 0.07073 0.07177 0.07289 0.07443 0.07635 0.08177 0.08269 0.08276 0.08331 0.08355 0.08700 0.08832 0.09310 0.10237 0.12288 0.12513 0.13467 0.13577 0.15257 0.15876 0.15958 0.15997 0.16000 0.16001 0.16002 0.16014 0.16047 0.16150 0.16235 0.16398 0.17914 0.19773 0.20097 0.22001 0.22589 0.22708 0.22861 0.23155 0.24532 0.25838 0.25984 0.26763 0.26959 0.27751 0.28036 0.28187 0.28234 0.28963 0.29398 0.29979 0.30539 0.30999 0.31473 0.31857 0.31950 0.32039 0.32659 0.32811 0.32843 0.32877 0.32928 0.32963 0.33005 0.33041 0.33055 0.33115 0.33150 0.33179 0.33241 0.33326 0.33436 0.33490 0.33498 0.33590 0.33753 0.33943 0.35040 0.35125 0.35238 0.35625 0.37452 0.37737 0.38592 0.41650 0.43687 0.45369 0.46594 0.50154 RFO step: Lambda=-4.79333075D-08. 1 2 3 0.00171680 0.00000111 0.00000000 0.00000183 0.00000175 0.00000175 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 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 D1 D2 D3 D4 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1.97385 1.92002 1.93252 1.96991 1.89395 1.90044 1.87979 1.88453 2.00847 1.89083 1.90353 1.90885 1.88891 1.85749 1.99548 2.00211 1.89307 1.78497 1.89799 1.88435 1.96683 1.91876 1.89790 1.90869 1.91046 1.85799 1.96372 1.89614 1.93134 1.91072 1.89917 1.85983 1.94077 1.93913 1.91543 1.90532 1.88063 1.88065 1.96119 1.89343 1.92158 1.93078 1.88389 1.87099 1.96500 1.92180 1.89199 1.88213 1.93089 1.86983 1.84208 1.89462 1.97093 1.90873 1.96592 1.88017 1.93208 2.25165 2.09922 1.79721 1.97049 1.93086 1.97702 1.92233 1.86672 1.92292 2.10503 2.25508 2.08112 2.10821 2.09383 2.07954 2.10645 2.09719 1.93605 1.97727 1.90187 1.88819 1.87388 1.88312 1.93569 1.90221 1.97683 1.87411 1.88818 1.88341 2.10168 2.09219 2.08932 2.09977 2.09338 2.09003 -0.97602 -3.10206 1.10306 3.10923 0.98320 -1.09487 1.12659 -1.00091 -3.09726 -2.93019 1.22550 -0.87085 -1.12931 3.09426 0.99759 2.92695 0.86733 -1.22935 -3.03918 1.10177 -0.91323 1.10846 -1.03377 -3.04877 -0.97955 -3.12179 1.14641 -3.13369 1.01551 -1.01228 -0.95811 -3.09210 1.16329 1.08125 -1.05274 -3.08054 3.10787 0.98938 -1.04668 0.95445 -1.16404 3.08309 -1.08188 3.08282 1.04676 1.06287 3.11718 -1.05812 -3.08775 -1.03345 1.07444 -1.07097 0.98334 3.09122 2.65463 0.60996 -1.47368 0.47987 -1.56481 2.63475 -1.51027 2.72824 0.64461 -2.47275 0.69258 -0.30240 2.86294 1.69776 -1.42009 0.98470 3.12501 -1.11575 3.12435 -1.01854 1.02389 -1.12956 1.01074 3.05317 -0.98154 1.11937 -3.12349 1.12861 -3.05366 -1.01334 -3.12831 -1.02740 1.01292 -3.08799 1.07611 -0.96588 -0.94239 -3.06148 1.17972 1.09542 -1.02366 -3.06565 3.08933 0.96574 -1.07388 0.94276 -1.18084 3.06273 -1.09505 3.06454 1.02492 -0.48365 -2.62192 1.56998 1.55146 -0.58681 -2.67809 -2.64170 1.50322 -0.58807 -0.00056 -3.12495 3.11967 -0.00472 3.12337 -0.02543 0.00749 -3.14130 0.30521 -2.85550 2.43909 -0.72161 -1.75443 1.36805 -0.00117 -3.13828 -3.12192 0.02416 -0.00449 3.13418 -3.13894 -0.00027 0.00419 -3.13415 3.14132 0.00298 -0.00137 3.13697 -3.14004 -0.00170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.006845 0.001717 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.334340e-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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 7 16 17 3 5 6 20 4 21 22 10 11 23 8 24 25 9 26 27 8 9 28 29 30 31 32 12 33 34 13 14 13 35 36 15 18 37 19 38 39 40 41 42 43 44 19 45 46 1.4977 1.4814 1.4815 1.5494 1.5473 1.5474 1.1123 1.547 1.111 1.1102 1.5644 1.5307 1.1123 1.5458 1.1084 1.1114 1.5467 1.1115 1.1073 1.5506 1.5507 1.1276 1.1053 1.1091 1.1091 1.1053 1.559 1.1081 1.1041 1.4203 1.4097 1.5238 1.1052 1.1096 1.4089 1.4174 1.0965 1.4176 1.0968 1.1016 1.1211 1.1045 1.1017 1.1045 1.121 1.4154 1.0962 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 16 3 3 3 5 5 6 2 2 2 4 4 21 3 3 3 10 10 11 2 2 2 8 8 24 2 2 2 9 9 26 1 1 1 8 8 9 5 5 5 7 7 29 6 6 6 7 7 31 4 4 4 12 12 33 4 4 13 10 10 10 13 13 35 11 11 12 11 11 18 13 13 19 1 1 1 39 39 40 1 1 1 42 42 43 14 14 19 15 15 18 1 1 1 2 2 2 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 16 17 17 5 6 20 6 20 20 4 21 22 21 22 22 10 11 23 11 23 23 8 24 25 24 25 25 9 26 27 26 27 27 8 9 28 9 28 28 7 29 30 29 30 30 7 31 32 31 32 32 12 33 34 33 34 34 13 14 14 13 35 36 35 36 36 12 15 15 18 37 37 19 38 38 39 40 41 40 41 41 42 43 44 43 44 44 19 45 45 18 46 46 113.1582 113.0965 110.0092 110.7187 112.8695 108.5156 108.893 107.7029 107.9749 115.0813 108.331 109.0645 109.363 108.232 106.428 114.3329 114.7016 108.4637 102.2737 108.7615 107.961 112.6926 109.9381 108.7414 109.3578 109.4609 106.4546 112.5126 108.6417 110.6574 109.4721 108.8179 106.5603 111.2032 111.1081 109.7467 109.1632 107.7475 107.7509 112.3621 108.4826 110.1023 110.6299 107.9397 107.1995 112.5879 110.1116 108.4033 107.8382 110.6306 107.1317 105.5548 108.5605 112.9161 109.3637 112.6377 107.7172 110.7047 129.0051 120.2766 102.9746 112.8945 110.6418 113.2677 110.1456 106.9516 110.1817 120.6084 129.201 119.2396 120.7905 119.9687 119.1496 120.69 120.1599 110.9287 113.2906 108.9731 108.1817 107.3611 107.8962 110.9152 108.9861 113.2614 107.3787 108.1855 107.9076 120.4167 119.8727 119.7104 120.3078 119.9413 119.7507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 17 17 17 7 7 7 17 17 17 7 7 7 16 16 16 5 5 5 6 6 6 20 20 20 3 3 3 6 6 6 20 20 20 3 3 3 5 5 5 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 11 11 11 23 23 23 3 3 10 10 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 1 1 1 9 9 9 28 28 28 1 1 1 8 8 8 28 28 28 4 4 4 33 33 33 34 34 34 4 4 14 14 4 4 13 13 10 10 35 35 36 36 11 11 12 12 11 11 37 37 13 13 38 38 14 14 45 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 7 7 7 7 7 7 16 16 16 16 16 16 17 17 17 17 17 17 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 8 9 28 8 9 28 39 40 41 39 40 41 42 43 44 42 43 44 4 21 22 4 21 22 4 21 22 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 11 23 10 11 23 10 11 23 12 33 34 12 33 34 12 33 34 13 14 13 14 13 14 7 29 30 7 29 30 7 29 30 7 31 32 7 31 32 7 31 32 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 13 35 36 13 35 36 13 35 36 12 15 12 15 18 37 18 37 11 15 11 15 11 15 19 38 19 38 19 45 19 45 18 46 18 46 15 46 15 -55.8876 -177.7024 63.2326 178.1678 56.353 -62.7119 64.5635 -57.3298 -177.4473 -167.8593 70.2474 -49.8701 -64.7137 177.2755 57.1535 167.6749 49.6641 -70.4579 -174.143 63.1252 -52.3244 63.4952 -59.2366 -174.6862 -56.1394 -178.8712 65.6791 -179.5429 58.1896 -57.9948 -54.8892 -177.1567 66.6588 61.959 -60.3085 -176.493 178.0482 56.6727 -59.9851 54.6689 -66.7067 176.6356 -62.0057 176.6187 59.9609 60.9897 178.6878 -60.5529 -176.8325 -59.1343 61.625 -61.2778 56.4203 177.1797 152.0455 34.8831 -84.4882 27.4526 -89.7099 150.9188 -86.5758 156.2617 36.8904 -141.6502 39.7114 -17.3023 164.0594 97.314 -81.3243 56.4268 179.0569 -63.9204 179.0204 -58.3495 58.6732 -64.7122 57.9179 174.9407 -56.2298 64.1454 -178.9543 64.671 -174.9538 -58.0535 -179.233 -58.8579 58.0424 -176.9501 61.6396 -55.3605 -54.0106 -175.4208 67.5791 62.7406 -58.6696 -175.6697 177.0225 55.3476 -61.5118 54.0262 -67.6487 175.4919 -62.7228 175.6023 58.7428 -27.6658 -150.1687 90.0101 88.9525 -33.5505 -153.3716 -151.3083 86.1888 -33.6323 -0.027 -179.0409 178.7478 -0.2661 178.9506 -1.4585 0.4255 -179.9836 17.4552 -163.64 139.7073 -41.3879 -100.5699 78.3349 -0.0672 -179.8147 -178.8728 1.3797 -0.2573 179.5814 -179.8517 -0.013 0.2357 -179.5797 179.9845 0.1692 -0.074 179.7417 -179.9129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.19929999999988 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4.797183 4.568551 4.944491 6.757073 7.205411 7.170746 7.022003 6.955495 4.631629 5.169354 5.454309 5.120083 0.000000 11.390792 7.106708 5.859105 4.610449 8.299065 7.743480 10.088782 9.592841 9.115604 4.321455 3.454775 2.941495 2.182936 3.945149 1.096756 12.415112 12.066475 3.450798 2.185094 7.002457 6.270384 5.760903 5.076464 8.169428 8.573062 8.013670 7.182252 10.348903 10.414422 9.580653 9.087426 9.647728 4.635141 5.160404 2.896597 3.254762 5.041604 0.000000 2.138695 5.188383 6.573896 7.799327 4.106564 5.245945 2.794404 2.638735 4.199324 8.081475 9.141149 9.640303 10.094779 9.671758 11.412537 1.101607 3.386830 11.042666 11.840200 5.278210 6.774172 6.763344 7.893223 4.482460 4.438863 5.547332 6.196130 3.228086 2.082592 2.742055 4.307507 4.767726 7.803369 7.713232 10.132444 10.071477 9.157266 12.196490 0.000000 2.182811 5.595944 6.895515 8.127942 4.566164 5.276966 2.782854 3.309874 4.236139 8.692021 9.425400 10.220360 10.524907 9.789517 11.821961 1.121052 2.818176 11.174961 12.112764 5.979805 6.832987 7.269700 8.040886 5.203499 4.506944 5.252233 6.248400 2.607872 2.822540 3.873267 4.714211 4.473876 8.591993 8.350689 10.867716 10.562404 9.130409 12.690402 1.800275 0.000000 2.116245 6.310829 7.773677 8.861424 5.470201 5.966244 3.429797 3.970941 4.629507 9.147523 10.275357 10.684561 11.222326 10.841059 12.580559 1.104505 2.581700 12.245247 13.046321 6.401022 7.927617 8.141044 8.760993 6.042804 5.726137 6.220310 6.794206 3.761012 3.669317 4.055363 4.721327 4.818988 9.022321 8.629125 11.232289 10.964199 10.310675 13.354558 1.777525 1.799354 0.000000 2.138679 5.189619 6.595761 7.176650 5.242869 4.106992 2.794448 4.202388 2.640850 7.472135 8.644640 8.830782 9.479565 9.357892 10.856925 3.386465 1.101665 10.755047 11.434489 5.286198 6.777142 7.363940 6.690045 6.200676 5.539718 4.436123 4.471212 3.222296 4.769810 4.316780 2.749159 2.079337 7.762291 6.747273 9.531281 8.785171 8.964932 11.572703 4.225267 3.857910 3.554104 0.000000 2.116476 6.311507 7.783329 8.577850 5.962987 5.471808 3.429285 4.630923 3.972015 8.869392 10.044691 10.307595 10.934334 10.693261 12.317156 2.580386 1.104451 12.108023 12.852670 6.405492 7.928123 8.413027 8.212438 6.801184 6.213189 5.726440 6.033120 3.756445 4.819929 4.728194 4.058030 3.667767 9.004686 8.189781 10.950880 10.361714 10.219543 13.057261 3.554489 3.066247 2.242009 1.777730 0.000000 2.182519 5.592929 6.904972 7.740634 5.267112 4.567465 2.780016 4.232124 3.312160 8.325248 9.110410 9.727856 10.140798 9.583902 11.471337 2.819525 1.120997 10.985861 11.851333 5.981200 6.830442 7.636890 7.290442 6.245702 5.237994 4.506597 5.196272 2.599420 4.467510 4.715408 3.877383 2.826862 8.564264 7.782852 10.503527 9.781281 9.000368 12.299396 3.858413 2.755887 3.071000 1.800319 1.799396 0.000000 10.967743 6.805131 5.277171 4.823328 7.520119 7.361383 9.477782 9.032278 8.899992 5.807162 3.433357 5.422033 3.914316 2.181339 3.447529 11.725985 11.626123 1.096194 2.177867 7.346026 4.875970 5.211614 5.198349 7.466564 7.210767 7.036778 7.204298 9.266648 9.583444 9.500049 9.371675 9.368648 6.072026 6.793870 6.035182 5.905731 2.511062 4.352203 11.582812 11.611044 12.796035 11.408497 12.711703 11.493208 0.000000 12.208820 7.845002 6.356593 5.434414 8.809048 8.476252 10.778042 10.272007 9.987586 5.808105 3.918730 4.818472 3.432406 3.448531 2.182269 13.100635 12.887263 2.178293 1.096183 8.067742 6.357537 6.206839 5.877418 8.664772 8.779172 8.430395 8.088084 10.789402 10.951484 10.503436 10.217454 10.488952 6.074765 6.792977 5.083202 5.210932 4.350597 2.515722 12.900195 13.168927 14.126197 12.522341 13.944390 12.924344 2.502688 0.000000 1.1867687 0.1254142 0.1213890 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= 234 234 234 234 234 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 70605 LenC2= 12130 LenP2D= 38312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.87D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 233 233 234 234 234 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -755.397089212830 -755.529639558495 -0.132550345665 -755.788704126629 -0.259064568134 -755.789018326924 -0.000314200295 -755.793217036034 -0.004198709109 -755.793517596284 -0.000300560250 -755.793541967176 -0.000024370891 -755.793304352600 0.000237614575 -755.793310014956 -0.000005662355 -755.793309419059 0.000000595896 -755.793310316748 -0.000000897689 -755.793310322580 -0.000000005832 -755.793310324042 -0.000000001462 -755.793310324089 -0.000000000047 -755.793310324121 -0.000000000032 -755.793310324 15 7.521742732062e+02 -4.571269290780e+03 1.654602399397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200178 IEndB= 200178 NGot= 402653184 MDV= 402529427 LenX= 402529427 LenY= 402469450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.43785246e-01 -1.27912639e-01 1.14540964e-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 7 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 0.004290325 -0.014155083 0.009117713 -0.003259302 -0.006542674 -0.001573779 0.002714381 -0.000811396 0.000011006 -0.000224744 0.000495054 0.004880413 -0.000777399 0.002892954 -0.004270533 -0.003195271 0.005697153 0.000310244 0.007878566 0.015249564 -0.008274926 0.003174032 -0.004976755 -0.001714873 0.003471404 -0.000698006 0.005094206 0.005449137 0.005500243 0.000041648 0.000604270 0.014841377 -0.007548086 -0.002906539 0.007691146 -0.006199798 0.010498127 0.000302562 0.001254870 -0.000942179 -0.007680789 0.005377926 -0.008133854 -0.002056308 -0.000411733 -0.002641847 0.014771887 -0.009100160 -0.002285719 0.013605393 -0.010357104 0.003065995 -0.009244165 0.007685637 -0.012501956 0.001248647 -0.003333922 0.000569284 -0.003360204 0.001405073 0.002271931 -0.001005778 0.002152654 -0.001375211 0.001709253 -0.001705853 -0.000399457 -0.003485194 -0.003843951 -0.001324760 0.000451808 -0.001464104 -0.000814372 -0.001836471 0.002579172 -0.000103847 -0.003317419 -0.000750112 0.000736814 0.000855830 0.000999680 0.000908737 -0.001342606 0.001063177 -0.002382013 -0.000993986 0.000589642 -0.000015217 0.001103232 0.002994454 0.000739218 -0.000513329 -0.002375393 -0.000278726 -0.001263003 0.000713440 0.001715438 -0.001616055 -0.000858881 0.000713234 0.002356624 0.000002216 -0.001106804 0.000555741 -0.001580241 -0.001250250 0.001406647 -0.000139134 0.004444024 -0.003440940 0.003759224 -0.004834099 0.003533515 -0.003650745 0.002143025 -0.000588722 0.000809648 -0.000600004 -0.008985941 0.007308979 0.002298045 0.000672076 0.000948843 0.000187154 -0.000253271 0.002018177 0.002175839 -0.000718634 -0.001800835 -0.001138831 -0.009620749 0.005982512 -0.002295903 -0.004333669 0.003113843 -0.005260673 -0.002099561 0.000739763 0.015249564 0.004762742 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -755.801619669426 -755.801672970718 -0.000053301292 -755.802089248138 -0.000416277421 -755.802093114142 -0.000003866004 -755.802092913612 0.000000200530 -755.802093995931 -0.000001082319 -755.802094115300 -0.000000119369 -755.802094116088 -0.000000000788 -755.802094116241 -0.000000000153 -755.802094116253 -0.000000000012 -755.802094116 10 7.516392457312e+02 -4.546621840794e+03 1.642546364031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200178 IEndB= 200178 NGot= 402653184 MDV= 402529427 LenX= 402529427 LenY= 402469450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.981052 -9.917579 -9.902163 -9.902065 -9.899753 -9.899620 -9.897646 -9.897364 -9.897041 -9.896165 -9.895661 -9.894233 -9.891492 -9.890026 -9.885755 -9.885107 -9.884549 -9.882914 -9.882404 -0.826250 -0.785062 -0.747867 -0.728246 -0.690835 -0.669763 -0.664087 -0.639284 -0.630907 -0.625511 -0.585949 -0.552138 -0.542307 -0.540355 -0.514799 -0.504553 -0.490136 -0.484698 -0.445916 -0.431420 -0.415788 -0.408477 -0.403499 -0.394403 -0.391135 -0.383161 -0.380594 -0.374924 -0.367835 -0.361935 -0.352928 -0.346416 -0.338810 -0.331460 -0.330229 -0.321647 -0.312285 -0.306551 -0.303822 -0.299831 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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 H 1S 2S 21 H 1S 2S 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 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|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|46 H 1S|2S 1.15943 0.83084 0.83020 0.77595 0.89028 1.08354 1.02401 0.08777 0.24998 0.17775 1.17432 0.81408 0.72155 0.55752 0.86080 0.88245 0.87312 -0.03294 0.03651 0.04367 1.17431 0.81410 0.72080 0.68398 0.86563 0.87813 0.91133 0.10018 0.14796 0.23313 1.17431 0.81397 0.72016 0.60609 0.86931 0.86191 0.89322 -0.00316 0.07245 0.15018 1.17430 0.81416 0.71939 0.65590 0.86213 0.88212 0.91179 0.08821 0.15832 0.21603 1.17429 0.81417 0.71987 0.65173 0.86983 0.90987 0.87878 0.11158 0.21268 0.14436 1.17443 0.81411 0.73134 0.54641 0.79365 0.88102 0.89023 -0.03796 0.07463 0.06928 1.17428 0.81415 0.72114 0.64363 0.87166 0.91591 0.87421 0.11567 0.20302 0.14183 1.17428 0.81414 0.72083 0.64728 0.86007 0.88313 0.91813 0.08835 0.16561 0.20632 1.17432 0.81420 0.72391 0.64151 0.86820 0.88422 0.89558 0.13890 0.17571 0.18231 1.17441 0.81375 0.75246 0.45326 0.89855 0.89992 0.78461 -0.11098 -0.09538 0.14293 1.17427 0.81416 0.72072 0.66997 0.85832 0.89463 0.91958 0.13454 0.15414 0.23607 1.17441 0.81385 0.75468 0.41717 0.92689 0.87250 0.78285 -0.16618 -0.03004 0.17128 1.17436 0.81402 0.74954 0.55629 0.92231 0.90792 0.79049 0.10572 0.17053 0.24479 1.17437 0.81405 0.74871 0.56396 0.92588 0.90109 0.79122 0.11587 0.15381 0.23685 1.17429 0.81431 0.73322 0.69534 0.88061 0.87218 0.92209 0.17220 0.17054 0.20166 1.17429 0.81431 0.73329 0.69514 0.92053 0.92029 0.83403 0.20582 0.20357 0.13406 1.17441 0.81414 0.75364 0.52821 0.91126 0.90658 0.78502 -0.00742 0.15074 0.22991 1.17442 0.81416 0.75475 0.52628 0.93245 0.88781 0.78173 0.14053 0.01886 0.20451 0.51753 0.26875 0.51439 0.29112 0.51252 0.27676 0.51438 0.24559 0.51485 0.28570 0.51283 0.29626 0.51289 0.29452 0.51686 0.27636 0.51128 0.32702 0.51773 0.27791 0.51094 0.27649 0.51071 0.27943 0.51772 0.27701 0.51372 0.27072 0.51612 0.26606 0.51290 0.26403 0.51081 0.26767 0.51697 0.24976 0.51650 0.24541 0.51646 0.24335 0.50866 0.30697 0.51367 0.27300 0.51650 0.24412 0.51368 0.27314 0.50868 0.30700 0.51653 0.26166 0.51643 0.26105 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 N 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 -0.109754 0.068918 -0.529562 -0.158446 -0.482348 -0.487166 0.062867 -0.475515 -0.478146 -0.498871 0.286472 -0.576396 0.282586 -0.435963 -0.425803 -0.636432 -0.635323 -0.246493 -0.235495 0.213729 0.194496 0.210724 0.240028 0.199440 0.190910 0.192583 0.206782 0.161701 0.204357 0.212578 0.209859 0.205268 0.215565 0.217817 0.223063 0.221523 0.233275 0.238088 0.240188 0.184365 0.213327 0.239384 0.213175 0.184323 0.221810 0.222516 0.00000 2.86536035e-01 -6.43974936e-02 1.56551836e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7283 -0.1637 0.3979 0.8459 -114.7881 -113.8725 -118.1647 -4.6947 3.9371 -1.3309 0.8204 1.7359 -2.5563 -4.6947 3.9371 -1.3309 -55.9697 -0.9951 -6.3698 -35.1699 -14.9348 8.6120 -4.8388 1.1138 6.2586 20.1793 -10064.7096 -934.4865 -586.5749 -12.5156 20.1199 44.6968 -6.0063 -83.7024 11.5018 -1911.5279 -1954.0238 -248.0349 -17.1720 -38.6320 2.2211 0 -755.8020941 7.169E-9 1.355E-5 0.6099159,1.2906041,-1.90052,-3.4903823,2.9271284,-0.9894949 C01 [X(C18H27N1)] 0.286536 -0.0643975 0.1565518 @ 0.000008428 0.000058882 -0.000020707 0.000003527 -0.000003343 -0.000033966 0.000000349 -0.000008861 0.000018626 -0.000030176 -0.000020780 -0.000020937 -0.000011962 0.000011942 -0.000000991 0.000007902 -0.000017873 0.000007766 -0.000046748 -0.000022792 0.000007402 0.000018138 0.000005027 -0.000001846 0.000029390 0.000007185 -0.000003787 0.000043757 0.000010618 0.000001485 -0.000022713 0.000007095 -0.000011187 0.000002620 -0.000000491 -0.000004943 -0.000016469 -0.000018785 0.000013484 -0.000014693 -0.000002841 -0.000003091 -0.000003680 -0.000011780 0.000006173 0.000017117 -0.000043343 -0.000010231 0.000022400 0.000004778 0.000034466 0.000014590 0.000002876 0.000002619 0.000006110 0.000006758 -0.000004707 0.000000273 0.000004657 -0.000001698 0.000001307 0.000001703 -0.000012961 -0.000007456 0.000005526 0.000015445 0.000006484 0.000011434 -0.000010890 -0.000003114 0.000005636 0.000003097 0.000001483 0.000003515 -0.000003329 -0.000005464 -0.000003141 -0.000002564 0.000010926 -0.000003892 0.000000341 0.000006080 -0.000000495 0.000003128 0.000003350 0.000012279 0.000009353 -0.000004411 -0.000000647 0.000000352 -0.000002410 -0.000002803 -0.000000025 0.000000810 -0.000001550 0.000005382 -0.000011675 -0.000004940 0.000028173 -0.000003739 0.000013676 0.000004741 -0.000001308 0.000006830 0.000001807 0.000014275 -0.000017640 0.000002319 -0.000006094 0.000002211 -0.000004712 0.000005262 -0.000005997 0.000000964 -0.000009156 0.000000387 -0.000011922 0.000007390 0.000018412 -0.000004417 -0.000016094 -0.000001891 0.000009046 -0.000006195 -0.000011985 -0.000005893 -0.000010083 0.000005066 0.000005488 -0.000002720 0.000003498 0.000005745 -0.000001932 0.000001331 -0.000008652 0.000006326 -0.000005451 -0.000003946 230.19929999999988 AuxInfo=1/0/N:16,17,19,18,15,14,5,6,12,10,8,9,3,2,13,4,7,11,1/E:(1,2)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,15.3,18.3/rA:46NCCCCCCCCCC3CC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1;s5s7;s6s7;s4;s4;s10;s11s12;s11;s13;s1;s1;s14;s15s18;s2;s3;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000272070 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H27N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:16,17,19,18,15,14,5,6,12,10,8,9,3,2,13,4,7,11,1/E:(1,2)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,15.3,18.3/rA:46NCCCCCCCCCC3CC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1;s5s7;s6s7;s4;s4;s10;s11s12;s11;s13;s1;s1;s14;s15s18;s2;s3;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16903.inp" -scrdir="/scratch/" chk=000272070-Freq.chk nprocshared=4 mem=3GB #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 000272070 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 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000205 0.000036 0.052448 0.013093 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.323887e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1396.6341774015 244 564 244 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.19929999999988 AuxInfo=1/0/N:16,17,19,18,15,14,5,6,12,10,8,9,3,2,13,4,7,11,1/E:(1,2)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,15.3,18.3/rA:46NCCCCCCCCCC3CC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1;s5s7;s6s7;s4;s4;s10;s11s12;s11;s13;s1;s1;s14;s15s18;s2;s3;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.415798 0.000000 5.908064 1.549408 0.000000 6.871859 2.612685 1.547025 0.000000 3.894075 1.547344 2.547801 3.958442 0.000000 3.896378 1.547379 2.580418 3.176433 2.517784 0.000000 1.497706 3.049148 4.479426 5.515328 2.572414 2.576756 0.000000 2.515387 2.574699 3.938669 5.183525 1.545750 2.961412 1.550555 0.000000 2.514096 2.572845 3.959074 4.611586 2.956083 1.546727 1.550722 2.527360 0.000000 7.196399 3.189747 2.614403 1.564415 4.559381 3.883156 6.014747 5.568396 5.028114 0.000000 8.317714 3.986337 2.591464 1.530744 5.135307 4.592286 6.913987 6.503735 6.082575 2.410127 0.000000 8.707781 4.685521 3.853166 2.487172 6.049204 5.254152 7.523028 7.118594 6.454843 1.559025 2.415025 0.000000 9.248218 4.954564 3.721305 2.428507 6.191664 5.577627 7.922490 7.477084 6.975777 2.412299 1.420273 1.523775 0.000000 8.947364 4.706291 3.193389 2.654590 5.598817 5.272128 7.477893 7.066921 6.809872 3.784571 1.409724 3.750659 2.454264 0.000000 10.619465 6.283147 4.948072 3.764161 7.436259 6.918876 9.267046 8.784825 8.350485 3.784763 2.457617 2.649657 1.408899 2.848396 0.000000 1.481420 5.327471 6.750604 7.900938 4.412451 5.060828 2.486533 2.951589 3.853419 8.272951 9.279419 9.817219 10.271645 9.796735 11.610559 0.000000 1.481541 5.327376 6.761895 7.553476 5.056111 4.414082 2.485752 3.853948 2.953122 7.936570 9.000968 9.368992 9.928404 9.618866 11.299476 2.427251 0.000000 10.361766 6.088869 4.560760 3.909418 6.949981 6.676142 8.892259 8.439727 8.214937 4.775071 2.438890 4.327075 2.818148 1.417353 2.457258 11.195625 11.032439 0.000000 11.119295 6.759725 5.282582 4.339346 7.759593 7.386357 9.693913 9.207084 8.894101 4.775967 2.822588 3.902449 2.437246 2.458405 1.417574 12.027060 11.798371 1.415440 0.000000 4.545262 1.112289 2.175413 2.823890 2.162907 2.166529 3.407434 2.809912 2.811832 2.803434 4.251612 4.362365 4.940258 5.210742 6.309022 5.510337 5.514298 6.523144 6.989095 0.000000 6.105137 2.172043 1.111004 2.183422 2.794819 2.803164 4.614077 4.223766 4.227958 3.559166 2.839959 4.611778 4.184573 2.958278 5.261748 6.867581 6.868069 4.345968 5.319986 3.085547 0.000000 6.425193 2.181022 1.110179 2.168055 2.718120 3.525628 5.045366 4.181020 4.747423 2.854022 2.800916 3.997810 3.782638 3.306303 4.885324 7.106876 7.441038 4.521470 5.184151 2.536376 1.778897 0.000000 6.693732 2.856640 2.172694 1.112350 4.298365 2.829876 5.372214 5.360323 4.268630 2.191826 2.151891 2.941582 2.981194 3.097305 4.258347 7.840306 7.167821 4.337910 4.803187 3.171466 2.510585 3.081376 0.000000 4.689826 2.189149 2.777033 4.203027 1.108354 3.487563 3.523279 2.180265 3.964698 4.638333 5.209203 6.074196 6.175276 5.649242 7.342813 5.012710 5.971918 6.904910 7.656152 2.497641 3.147960 2.481917 4.788205 0.000000 4.239313 2.175933 2.757967 4.242902 1.111437 2.795797 2.854899 2.183893 3.369986 5.154134 5.247360 6.551384 6.463968 5.442358 7.626182 4.626106 5.263004 6.780938 7.756899 3.080012 2.542421 3.002906 4.494260 1.778091 0.000000 4.242726 2.174717 2.787341 3.492628 2.794789 1.111514 2.859880 3.375381 2.184951 4.541649 4.694064 5.794471 5.853332 5.090473 7.101016 5.271407 4.626314 6.487142 7.367106 3.081795 2.549821 3.773216 3.053450 3.808425 2.612729 0.000000 4.682536 2.197607 2.843280 2.852407 3.492033 1.107321 3.520986 3.967907 2.173348 3.429599 4.262173 4.639360 5.082298 5.094433 6.427287 5.967957 5.003812 6.438159 7.006677 2.509901 3.174309 3.868702 2.222752 4.349642 3.814369 1.778550 0.000000 2.157744 3.423363 4.626722 5.743446 2.820059 2.824923 1.127624 2.177541 2.177732 6.500754 7.024853 7.957921 8.166436 7.390227 9.452887 2.781624 2.776390 8.792948 9.725819 4.067074 4.486212 5.240467 5.537933 3.821117 2.642824 2.649186 3.820464 0.000000 2.793967 3.513552 4.711901 6.076869 2.166643 3.960514 2.198552 1.105316 3.497748 6.516754 7.300139 8.054887 8.322740 7.734000 9.580537 2.634780 4.185184 9.074841 9.912040 3.803975 4.868973 4.802704 6.316460 2.483059 2.483330 4.192492 5.010752 2.506690 0.000000 2.704030 2.861012 4.280234 5.356588 2.190394 3.376578 2.166482 1.109074 2.801029 5.422523 6.731492 6.976731 7.532335 7.469157 8.867176 3.213864 4.088286 8.815207 9.437515 2.643775 4.807073 4.428060 5.597768 2.511898 3.103956 4.060777 4.204877 3.086400 1.782345 0.000000 2.700647 2.860566 4.301260 4.786464 3.372744 2.191399 2.165315 2.800207 1.109110 4.847109 6.312558 6.274637 7.018697 7.219484 8.423454 4.082646 3.217213 8.594386 9.123409 2.647289 4.812289 4.985896 4.524059 4.203425 4.056967 3.104971 2.505327 3.085612 3.817623 2.616714 0.000000 2.791341 3.511706 4.742007 5.222727 3.955230 2.166458 2.198704 3.497756 1.105310 5.709796 6.645551 7.025253 7.535658 7.326577 8.886360 4.185533 2.634378 8.712894 9.407265 3.806579 4.876171 5.638407 4.667080 5.007366 4.186844 2.484087 2.471889 2.507387 4.357334 3.818423 1.781590 0.000000 7.200615 3.199949 2.680849 2.186097 4.310621 4.257920 6.050781 5.334165 5.292190 1.108148 2.890327 2.191846 2.896111 4.133821 4.137958 8.139077 8.116051 5.078450 5.080738 2.663060 3.727527 2.501221 3.068188 4.137733 5.008193 4.959764 4.055944 6.597724 6.188221 5.092739 5.049005 6.126048 0.000000 6.658998 3.170905 3.109995 2.238669 4.606843 3.581983 5.619151 5.343376 4.486906 1.104119 3.363261 2.230413 3.362871 4.723717 4.720548 7.836612 7.306391 5.769079 5.768663 2.573761 4.073206 3.532415 2.441849 4.835368 5.314149 4.418156 2.994411 6.227040 6.370465 5.078394 4.133740 5.105796 1.786548 0.000000 9.325993 5.387796 4.629926 3.430921 6.659378 6.099279 8.209263 7.678255 7.197180 2.234439 3.298030 1.105214 2.207696 4.554290 2.947356 10.394425 10.062076 4.950473 4.303879 4.902011 5.472457 4.570576 3.996511 6.543067 7.257118 6.725289 5.534584 8.731213 8.583072 7.410394 6.894274 7.831727 2.430660 2.786473 0.000000 8.930358 5.169883 4.480074 2.994274 6.639550 5.436145 7.803464 7.603355 6.575364 2.209403 3.018642 1.109609 2.172041 4.295097 3.104391 10.144374 9.432129 4.830711 4.355093 4.857534 5.162757 4.834292 3.045802 6.813323 7.123214 5.970049 4.633179 8.236800 8.603304 7.462182 6.373151 6.992351 3.079515 2.448684 1.779846 0.000000 8.479916 4.457579 3.011114 2.944999 5.149466 4.946873 6.986557 6.623558 6.466103 4.324555 2.184521 4.598657 3.452928 1.096485 3.944859 9.245371 9.135149 2.182614 3.450012 5.165513 2.412790 3.211230 3.268267 5.275018 4.797183 4.568551 4.944492 6.757073 7.205411 7.170746 7.022003 6.955496 4.631629 5.169354 5.454309 5.120083 0.000000 11.390792 7.106707 5.859105 4.610449 8.299065 7.743480 10.088782 9.592841 9.115603 4.321455 3.454775 2.941495 2.182936 3.945149 1.096757 12.415112 12.066474 3.450799 2.185094 7.002456 6.270384 5.760903 5.076464 8.169428 8.573062 8.013670 7.182252 10.348903 10.414422 9.580653 9.087425 9.647728 4.635142 5.160403 2.896597 3.254762 5.041603 0.000000 2.138695 5.188383 6.573896 7.799327 4.106564 5.245945 2.794404 2.638736 4.199324 8.081475 9.141150 9.640303 10.094778 9.671759 11.412537 1.101606 3.386829 11.042667 11.840200 5.278211 6.774172 6.763344 7.893223 4.482461 4.438863 5.547331 6.196130 3.228087 2.082592 2.742055 4.307507 4.767726 7.803368 7.713232 10.132444 10.071477 9.157266 12.196490 0.000000 2.182811 5.595943 6.895514 8.127941 4.566164 5.276966 2.782853 3.309873 4.236139 8.692020 9.425400 10.220359 10.524906 9.789517 11.821961 1.121052 2.818176 11.174961 12.112763 5.979804 6.832986 7.269700 8.040885 5.203498 4.506944 5.252232 6.248400 2.607873 2.822540 3.873267 4.714210 4.473876 8.591992 8.350689 10.867715 10.562403 9.130409 12.690401 1.800274 0.000000 2.116245 6.310830 7.773677 8.861423 5.470201 5.966244 3.429797 3.970941 4.629507 9.147523 10.275357 10.684561 11.222326 10.841059 12.580559 1.104505 2.581700 12.245248 13.046322 6.401022 7.927617 8.141044 8.760992 6.042805 5.726138 6.220310 6.794206 3.761013 3.669317 4.055363 4.721327 4.818988 9.022320 8.629125 11.232288 10.964198 10.310676 13.354558 1.777524 1.799354 0.000000 2.138679 5.189619 6.595761 7.176649 5.242868 4.106992 2.794447 4.202387 2.640850 7.472135 8.644639 8.830781 9.479564 9.357892 10.856925 3.386466 1.101665 10.755047 11.434488 5.286198 6.777142 7.363940 6.690044 6.200676 5.539717 4.436123 4.471211 3.222296 4.769810 4.316779 2.749159 2.079337 7.762290 6.747273 9.531280 8.785170 8.964932 11.572702 4.225267 3.857910 3.554104 0.000000 2.116476 6.311508 7.783329 8.577849 5.962987 5.471808 3.429285 4.630923 3.972015 8.869392 10.044691 10.307595 10.934333 10.693261 12.317155 2.580386 1.104452 12.108024 12.852670 6.405492 7.928122 8.413027 8.212437 6.801184 6.213189 5.726439 6.033120 3.756445 4.819929 4.728193 4.058030 3.667767 9.004686 8.189781 10.950879 10.361713 10.219543 13.057260 3.554489 3.066247 2.242008 1.777730 0.000000 2.182519 5.592929 6.904972 7.740634 5.267112 4.567465 2.780016 4.232124 3.312161 8.325248 9.110410 9.727856 10.140798 9.583903 11.471337 2.819526 1.120996 10.985862 11.851334 5.981201 6.830443 7.636891 7.290442 6.245702 5.237994 4.506597 5.196272 2.599421 4.467510 4.715408 3.877383 2.826862 8.564263 7.782852 10.503527 9.781281 9.000369 12.299396 3.858413 2.755887 3.071000 1.800319 1.799396 0.000000 10.967743 6.805131 5.277171 4.823329 7.520120 7.361383 9.477783 9.032278 8.899992 5.807162 3.433357 5.422033 3.914316 2.181339 3.447528 11.725985 11.626123 1.096193 2.177867 7.346025 4.875970 5.211614 5.198349 7.466564 7.210767 7.036779 7.204298 9.266648 9.583444 9.500049 9.371675 9.368648 6.072027 6.793870 6.035182 5.905731 2.511062 4.352203 11.582812 11.611044 12.796035 11.408497 12.711703 11.493209 0.000000 12.208820 7.845001 6.356593 5.434413 8.809047 8.476252 10.778042 10.272007 9.987586 5.808104 3.918729 4.818472 3.432406 3.448531 2.182268 13.100634 12.887263 2.178292 1.096182 8.067741 6.357537 6.206838 5.877418 8.664772 8.779172 8.430395 8.088083 10.789401 10.951483 10.503435 10.217454 10.488951 6.074765 6.792976 5.083202 5.210932 4.350596 2.515722 12.900195 13.168927 14.126197 12.522340 13.944390 12.924344 2.502688 0.000000 C18H27N 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 0 230.19929999999988 AuxInfo=1/0/N:16,17,19,18,15,14,5,6,12,10,8,9,3,2,13,4,7,11,1/E:(1,2)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,15.3,18.3/rA:46NCCCCCCCCCC3CC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1;s5s7;s6s7;s4;s4;s10;s11s12;s11;s13;s1;s1;s14;s15s18;s2;s3;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1867688 0.1254142 0.1213890 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= 14196 NPrTT= 70605 LenC2= 12130 LenP2D= 38312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.87D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 233 233 233 233 233 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -755.424013378659 -755.550488055074 -0.126474676415 -755.797312720249 -0.246824665174 -755.797804455058 -0.000491734809 -755.801495311755 -0.003690856697 -755.801704219372 -0.000208907617 -755.801730399351 -0.000026179979 -755.802102631956 -0.000372232605 -755.802107522657 -0.000004890701 -755.802107121592 0.000000401065 -755.802107706786 -0.000000585194 -755.802107712839 -0.000000006053 -755.802107713724 -0.000000000885 -755.802107713864 -0.000000000140 -755.802107713883 -0.000000000020 -755.802107714 15 7.516392054199e+02 -4.546621771387e+03 1.642546280852e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200590 IEndB= 200590 NGot= 402653184 MDV= 402529015 LenX= 402529015 LenY= 402469038 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652476 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 2.85D+02 6.71D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 7.39D+01 1.88D+00. 138 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 2.09D-01 4.34D-02. 138 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 3.40D-05 5.93D-04. 59 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 5.91D-09 8.43D-06. 3 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 4.46D-13 3.77D-08. 1 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 3.86D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 615 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.506 -5.780 180.055 0.777 9.266 142.975 368.558 -6.937 340.496 6.196 35.547 249.446 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5285.400S 2018-03-15T03:01:28.000+01:00 -13.98105 -9.91758 -9.90216 -9.90207 -9.89976 -9.89962 -9.89765 -9.89737 -9.89704 -9.89617 -9.89566 -9.89424 -9.89149 -9.89003 -9.88575 -9.88511 -9.88455 -9.88291 -9.88241 -0.82625 -0.78507 -0.74787 -0.72825 -0.69084 -0.66976 -0.66409 -0.63929 -0.63091 -0.62551 -0.58595 -0.55214 -0.54231 -0.54035 -0.51480 -0.50455 -0.49014 -0.48470 -0.44592 -0.43142 -0.41579 -0.40848 -0.40350 -0.39440 -0.39114 -0.38316 -0.38059 -0.37492 -0.36784 -0.36194 -0.35293 -0.34642 -0.33881 -0.33146 -0.33023 -0.32165 -0.31229 -0.30655 -0.30382 -0.29983 -0.29646 -0.29034 -0.28720 -0.28315 -0.27908 -0.27319 -0.26478 -0.25525 -0.24553 -0.21417 -0.20129 -0.15356 -0.02999 -0.02370 0.07554 0.08469 0.09039 0.09535 0.09619 0.10081 0.10450 0.10750 0.11044 0.11324 0.12272 0.12534 0.13258 0.13666 0.13961 0.14296 0.14838 0.15097 0.15513 0.15948 0.16242 0.16831 0.16951 0.17633 0.18059 0.18159 0.18786 0.19110 0.19255 0.19787 0.20088 0.20425 0.20918 0.21459 0.21980 0.22169 0.23333 0.23666 0.24223 0.24559 0.25209 0.25563 0.26182 0.26659 0.27513 0.28528 0.28958 0.29275 0.30086 0.30557 0.31046 0.31233 0.32086 0.32380 0.33817 0.34281 0.34308 0.34380 0.35419 0.35881 0.36934 0.37190 0.37480 0.38025 0.38666 0.39322 0.39442 0.39606 0.40131 0.40902 0.42256 0.42716 0.43092 0.44137 0.44733 0.45555 0.46777 0.47158 0.47560 0.48706 0.49515 0.49888 0.50320 0.51435 0.51683 0.53556 0.54340 0.55228 0.55844 0.56147 0.56873 0.60515 0.62358 0.63303 0.64439 0.65355 0.67343 0.69249 0.70812 0.73139 0.74073 0.76142 0.77688 0.81079 0.83292 0.85317 0.86547 0.88795 0.90818 0.91528 0.92780 0.93174 0.93902 0.94614 0.96412 0.97911 0.98964 0.99800 1.00942 1.02788 1.04315 1.05725 1.05821 1.07593 1.08211 1.09541 1.09877 1.10465 1.11837 1.14439 1.14581 1.15140 1.16168 1.16749 1.19180 1.20506 1.21931 1.23083 1.23926 1.25456 1.26683 1.29439 1.30439 1.32075 1.33214 1.37316 1.41100 1.46833 1.50107 1.52427 1.58443 1.63429 22.34512 22.48334 22.53736 22.56019 22.59078 22.59775 22.60688 22.61118 22.62676 22.66348 22.67827 22.68595 22.69452 22.70349 22.72214 22.73196 22.74507 22.80931 31.57243 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 N 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 -0.109714 0.069008 -0.529371 -0.158527 -0.482368 -0.487251 0.062961 -0.475608 -0.478129 -0.498949 0.286448 -0.576334 0.282649 -0.435979 -0.425802 -0.636430 -0.635421 -0.246496 -0.235499 0.213695 0.194451 0.210665 0.240038 0.199433 0.190911 0.192601 0.206788 0.161683 0.204366 0.212605 0.209850 0.205257 0.215582 0.217831 0.223043 0.221513 0.233285 0.238080 0.240188 0.184364 0.213327 0.239392 0.213196 0.184329 0.221816 0.222519 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 N C C C C C C C C C C C C C C C C C C -0.109714 0.282703 -0.124255 0.081511 -0.092024 -0.087862 0.224645 -0.058636 -0.063022 -0.065535 0.286448 -0.131778 0.282649 -0.202694 -0.187722 0.001450 0.001496 -0.024680 -0.012980 0.00000 -2.89823967e-01 -6.87778339e-02 -1.48227499e-01 2.60505844e+02 -5.78031049e+00 1.80054816e+02 7.77383289e-01 9.26613153e+00 1.42974659e+02 -6.9625 -5.2819 -0.0007 -0.0004 0.0005 16.2721 28.4505 32.0609 43.0209 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3929 32.0160 42.8854 52.8310 86.2853 102.4926 145.3076 167.0580 185.0296 201.1476 210.2268 220.0353 240.5231 261.9230 295.5817 312.3200 365.1543 386.7655 413.9874 416.1013 427.4965 443.5215 453.9696 462.7829 488.9429 513.8041 530.4056 573.2662 603.4871 622.5115 720.6107 744.4612 760.0705 773.0488 787.2246 790.9075 833.5198 842.1609 863.7346 878.1991 897.0168 913.1704 934.7544 939.7475 957.6902 972.3724 982.6750 984.4878 1019.3961 1022.7858 1026.8849 1029.6655 1056.5592 1064.2866 1071.1495 1085.5878 1088.9012 1101.5620 1109.9434 1117.2286 1127.0465 1140.9830 1156.2242 1161.5195 1169.7071 1190.5857 1199.1601 1207.6673 1227.7008 1231.5729 1238.3781 1247.4125 1260.1673 1263.3427 1264.5288 1281.1079 1291.1702 1303.3552 1305.7398 1307.6654 1318.9795 1324.6751 1334.0085 1340.6433 1349.9863 1351.8411 1375.8687 1387.3214 1415.8172 1444.4349 1445.1407 1455.1231 1459.1761 1460.1318 1462.2544 1470.2392 1471.6178 1473.2274 1475.1131 1476.0371 1476.5139 1482.7115 1492.4441 1594.0129 1616.2329 2780.4902 2838.4054 2855.0010 2935.2399 2941.8704 2947.9121 2951.5081 2960.6688 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