Gaussian 16 GINC-MOLSCI-D140-83 FOO I-TS-cubene-tight_redo ES64L-G16RevC.02 23-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 49 49 266 (5D, 7F) def2SVP 78 78 78 78 78 78 C1[X(C14H14)] C1[X(C14H14)] C1[X(C14H14)] C1[X(C14H14)] C1[X(C14H14)] C1[X(C14H14)] UwB97XD def2SVP Freq #p opt=(gdiis,calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;22;7;9;11;12;13;14;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7055,-.0321,-.0002;-1.4499,.6382,-1.1665;-1.4495,.6392,1.1658;-1.4993,-1.185,.0004;-2.3086,1.2543,-.0005;-2.3705,-.6174,-1.1618;-1.0373,1.2061,-2.01;-2.3702,-.6165,1.1624;-1.0366,1.2078,2.0087;-3.2193,.011,.0002;-2.662,2.29,-.0008;-2.7844,-1.1661,-2.0179;-2.7837,-1.1644,2.0192;-4.3142,.0486,.0004;1.5341,-.0681,-.0001;2.0487,-.9272,-1.1169;2.2031,1.3228,-.0005;2.0484,-.9263,1.1176;3.0328,-.7417,.0004;1.5657,-1.9097,-1.1921;2.2598,-.4555,-2.0823;3.6115,.6936,-.0002;1.9472,1.9136,.89;1.9473,1.9129,-.8914;1.5651,-1.9086,1.1935;2.2592,-.4537,2.0827;4.2199,.9052,-.8899;4.2199,.9059,.8893; g16 /opt/g16/c02-avx2/g16/l1.exe "/home/foo/scratch/Gau-104031.inp" -scrdir="/home/foo/scratch/" cpu=0-63 mem=512GB #p opt=(gdiis,calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always 1/5=1,7=10,10=4,11=1,18=20,19=11,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 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 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,19=11,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 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 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,19=11,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 I-TS-cubene-tight_redo 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 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12 12 12 12 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 0 1 1 0 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) Berny optimization. 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 15 16 16 16 17 17 17 18 18 18 19 22 22 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 17 18 19 19 20 21 22 23 24 19 25 26 22 27 28 1.5375 1.5375 1.3998 2.2399 1.5738 1.557 1.0974 1.5738 1.557 1.0974 1.5594 1.5594 1.5412 1.0944 1.5702 1.0979 1.5702 1.0979 1.0955 1.5001 1.5434 1.5001 1.6432 1.5004 1.0974 1.095 1.5425 1.0988 1.0988 1.5005 1.0974 1.095 1.5476 1.0984 1.0984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 1 16 16 17 17 15 15 19 19 20 15 15 15 22 22 23 15 15 19 19 25 15 16 16 18 17 17 17 19 19 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 22 22 22 22 22 22 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 17 18 19 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 25 26 26 22 18 22 22 19 27 28 27 28 28 98.6668 94.8678 119.4155 94.8679 119.394 123.6296 82.6901 86.1211 128.8057 89.471 124.895 129.9461 82.6903 86.1211 128.8053 89.4709 124.8954 129.9461 90.9586 90.9586 96.3511 95.6376 90.3984 123.1223 90.3986 123.1229 124.9401 88.0207 89.952 128.5724 84.0403 127.5817 124.9835 88.0205 89.9519 128.5722 84.0403 127.5822 124.9834 90.1785 90.1785 124.251 95.4786 123.6501 123.6501 110.6189 114.7679 110.6113 156.7157 111.5455 96.2828 111.5404 88.5164 114.3798 118.4102 116.7694 118.4779 114.2127 91.6161 112.5425 112.5391 115.5758 115.5747 108.3102 114.3733 118.41 116.776 118.4779 114.2125 87.752 96.2537 111.0756 111.0799 92.1155 115.2819 115.2803 112.7101 112.7063 108.1744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 2 3 3 3 3 4 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 17 17 18 18 1 1 1 16 16 16 18 18 18 19 19 19 1 1 16 16 17 17 1 17 20 20 21 21 15 15 15 23 23 23 24 24 24 25 25 26 26 15 15 15 16 16 16 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 19 22 22 22 22 22 22 22 22 22 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 16 17 18 19 16 17 18 19 16 17 18 19 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 20 21 20 21 20 21 22 23 24 22 23 24 22 23 24 22 23 24 25 26 25 26 25 26 22 22 18 22 18 22 19 27 28 19 27 28 19 27 28 16 22 16 22 17 27 28 17 27 28 17 27 28 -4.3292 -94.293 125.2368 91.3599 1.3961 -139.0741 -135.3175 134.7188 -5.7514 4.3292 94.2929 -125.2373 -91.3598 -1.3961 139.0737 135.3314 -134.7049 5.7649 -1.3909 -97.7599 97.7599 1.3909 -131.8303 131.8008 -66.741 60.5397 -172.193 -119.4746 172.1831 -60.5361 66.7311 119.4495 52.7325 -179.9867 -52.7195 -0.001 4.2012 -86.2386 140.2584 90.3584 -0.0815 -133.5845 -128.7087 140.8515 7.3485 -1.2494 82.7891 -140.1001 -83.9585 0.08 137.1908 138.4377 -137.5239 -0.413 -4.2012 86.2385 -140.258 -90.3584 0.0813 133.5848 128.7084 -140.8519 -7.3484 1.2493 -82.7891 140.1004 83.9586 -0.0798 -137.1903 -138.437 137.5246 0.414 1.3694 -88.789 140.8903 92.4407 2.2823 -128.0383 -1.3693 88.789 -140.8902 -92.4407 -2.2823 128.0384 0.0808 95.56 -132.1796 -95.5598 -0.0806 132.1798 132.26 -132.2608 -0.0004 -0.0817 -90.2781 132.6205 87.9333 -2.2631 -139.3646 -139.5827 130.2209 -6.8805 0.0815 90.2779 -132.6206 -87.9333 2.2631 139.3646 139.5821 -130.2215 6.88 -47.9385 91.2689 -176.9737 -37.7663 66.8845 -153.9081 -179.9991 61.3602 -61.3606 -53.1916 -171.8323 65.4469 53.2083 -65.4324 171.8469 0.0065 -118.6342 118.6451 47.9342 -91.2636 -66.895 153.9072 176.9591 37.7613 -179.9935 -0.0065 -63.4323 -178.8993 153.7951 38.3281 -0.0069 116.3973 -116.4065 116.0132 -127.5826 -0.3863 -116.0228 0.3814 127.5776 63.4216 178.8851 -153.7959 -38.3324 0.0065 -118.5966 118.6069 52.9494 -65.6537 171.5498 -52.9328 -171.536 65.6675 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 280 A 266 A 448 280 857.2651985184 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 5 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01395 0.00082 0.00225 0.00231 0.00370 0.00582 0.00800 0.01242 0.01316 0.01353 0.01538 0.01799 0.01882 0.01950 0.02111 0.02316 0.02506 0.02534 0.02562 0.02779 0.02862 0.02979 0.02986 0.03043 0.03393 0.03439 0.03664 0.03901 0.03909 0.04074 0.04394 0.04666 0.04910 0.05061 0.05277 0.05556 0.05778 0.06166 0.06918 0.07202 0.07325 0.08002 0.08062 0.09503 0.09901 0.10580 0.11921 0.13312 0.13316 0.13415 0.14164 0.14435 0.14747 0.16617 0.16743 0.18924 0.22330 0.23725 0.24491 0.26521 0.26946 0.28215 0.30019 0.34346 0.34551 0.34617 0.34648 0.34668 0.34759 0.34794 0.34835 0.34867 0.34917 0.35014 0.35405 0.35669 0.35722 0.35857 R4 R23 D116 D132 R3 1 -0.94820 0.11817 0.06663 -0.06663 0.05903 D115 D135 A54 A65 D123 1 0.00000060 0.00000000 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 2.90581 2.90581 2.64825 4.18642 2.97359 2.94259 2.07390 2.97359 2.94259 2.07390 2.94736 2.94736 2.91286 2.06814 2.96692 2.07474 2.96692 2.07474 2.07037 2.83685 2.91682 2.83685 3.11247 2.83424 2.07413 2.06931 2.91522 2.07650 2.07650 2.83424 2.07413 2.06931 2.92409 2.07561 2.07561 1.72022 1.65513 2.08662 1.65513 2.08662 2.15477 1.44476 1.50369 2.24753 1.56153 2.17959 2.26744 1.44476 1.50369 2.24753 1.56153 2.17959 2.26744 1.58717 1.58717 1.67962 1.66804 1.57782 2.14920 1.57782 2.14920 2.18075 1.53664 1.57006 2.24304 1.46853 2.22628 2.18140 1.53664 1.57006 2.24304 1.46853 2.22628 2.18140 1.57377 1.57377 2.16832 1.66498 2.15885 2.15885 1.92922 2.01099 1.92922 2.72915 1.94462 1.67762 1.94462 1.54304 1.99275 2.06715 2.03823 2.06838 1.99350 1.60064 1.96379 1.96379 2.01673 2.01673 1.89054 1.99275 2.06715 2.03823 2.06838 1.99350 1.53101 1.67967 1.93779 1.93779 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2.96692 2.07474 2.96692 2.07474 2.07037 2.83685 2.91682 2.83685 3.11247 2.83424 2.07413 2.06931 2.91522 2.07650 2.07650 2.83424 2.07413 2.06931 2.92409 2.07561 2.07561 1.72022 1.65513 2.08662 1.65513 2.08662 2.15477 1.44476 1.50369 2.24753 1.56153 2.17959 2.26744 1.44476 1.50369 2.24753 1.56153 2.17959 2.26744 1.58717 1.58717 1.67962 1.66804 1.57782 2.14920 1.57782 2.14920 2.18075 1.53664 1.57006 2.24304 1.46853 2.22628 2.18140 1.53664 1.57006 2.24304 1.46853 2.22628 2.18140 1.57377 1.57377 2.16832 1.66498 2.15885 2.15885 1.92922 2.01099 1.92922 2.72915 1.94462 1.67762 1.94462 1.54304 1.99275 2.06715 2.03823 2.06838 1.99350 1.60064 1.96379 1.96379 2.01673 2.01673 1.89054 1.99275 2.06715 2.03823 2.06838 1.99350 1.53101 1.67967 1.93779 1.93779 1.60849 2.01166 2.01166 1.96699 1.96699 1.88826 -0.07483 -1.64477 2.18737 1.59434 0.02439 -2.42665 -2.36482 2.34842 -0.10262 0.07483 1.64477 -2.18737 -1.59434 -0.02439 2.42665 2.36482 -2.34842 0.10262 -0.02430 -1.70423 1.70423 0.02430 -2.30163 2.30163 -1.16590 1.05780 -3.00169 -2.08379 3.00169 -1.05780 1.16590 2.08379 0.91790 -3.14159 -0.91790 0.00000 0.07264 -1.50590 2.44679 1.57697 -0.00157 -2.33207 -2.24752 2.45712 0.12662 -0.02185 1.44664 -2.44418 -1.46695 0.00154 2.39390 2.41551 -2.39918 -0.00682 -0.07264 1.50590 -2.44679 -1.57697 0.00157 2.33207 2.24752 -2.45712 -0.12662 0.02185 -1.44664 2.44418 1.46695 -0.00154 -2.39390 -2.41551 2.39918 0.00682 0.02393 -1.54964 2.45761 1.61299 0.03943 -2.23651 -0.02393 1.54964 -2.45761 -1.61299 -0.03943 2.23651 0.00155 1.66654 -2.30754 -1.66654 -0.00155 2.30754 2.30910 -2.30910 0.00000 -0.00157 -1.57564 2.31449 1.53496 -0.03911 -2.43216 -2.43503 2.27409 -0.11896 0.00157 1.57564 -2.31449 -1.53496 0.03911 2.43216 2.43503 -2.27409 0.11896 -0.82890 1.59679 -3.08866 -0.66296 1.17194 -2.68554 -3.14159 1.07073 -1.07073 -0.92568 -2.99654 1.14518 0.92568 -1.14518 2.99654 0.00000 -2.07086 2.07086 0.82890 -1.59679 -1.17194 2.68554 3.08866 0.66296 3.14159 0.00000 -1.10505 -3.11892 2.68487 0.67100 0.00000 2.03176 -2.03176 2.02520 -2.22623 -0.00656 -2.02520 0.00656 2.22623 1.10505 3.11892 -2.68487 -0.67100 0.00000 -2.06992 2.06992 0.92339 -1.14654 2.99331 -0.92339 -2.99331 1.14654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000004 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES 2.476643e-14 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 15 16 16 16 17 17 17 18 18 18 19 22 22 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 17 18 19 19 20 21 22 23 24 19 25 26 22 27 28 1.5377 1.5377 1.4014 2.2154 1.5736 1.5572 1.0975 1.5736 1.5572 1.0975 1.5597 1.5597 1.5414 1.0944 1.57 1.0979 1.57 1.0979 1.0956 1.5012 1.5435 1.5012 1.647 1.4998 1.0976 1.095 1.5427 1.0988 1.0988 1.4998 1.0976 1.095 1.5474 1.0984 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 1 16 16 17 17 15 15 19 19 20 15 15 15 22 22 23 15 15 19 19 25 15 16 16 18 17 17 17 19 19 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 22 22 22 22 22 22 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 17 18 19 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 25 26 26 22 18 22 22 19 27 28 27 28 28 98.5614 94.8319 119.5544 94.8319 119.5544 123.4591 82.7788 86.1551 128.7739 89.4689 124.8813 129.9148 82.7788 86.1551 128.7739 89.4689 124.8813 129.9148 90.9384 90.9384 96.2354 95.5718 90.4025 123.1402 90.4025 123.1402 124.9476 88.0427 89.9579 128.5167 84.1403 127.5562 124.985 88.0427 89.9579 128.5167 84.1403 127.5562 124.985 90.1706 90.1706 124.2358 95.3961 123.6928 123.6928 110.5361 115.2214 110.5361 156.369 111.4183 96.1203 111.4183 88.4096 114.1761 118.4391 116.782 118.5092 114.2194 91.7099 112.5167 112.5167 115.5503 115.5503 108.32 114.1761 118.4391 116.782 118.5092 114.2194 87.7206 96.2381 111.0273 111.0273 92.1599 115.2598 115.2598 112.7003 112.7003 108.1893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D160 D161 D162 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 2 3 3 3 3 4 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 17 17 18 18 1 1 1 16 16 16 18 18 18 19 19 19 1 1 16 16 17 17 1 17 20 20 21 21 15 15 15 23 23 23 24 24 24 25 25 26 26 15 15 15 16 16 16 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 19 22 22 22 22 22 22 22 22 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 16 17 18 19 16 17 18 19 16 17 18 19 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 20 21 20 21 20 21 22 23 24 22 23 24 22 23 24 22 23 24 25 26 25 26 25 26 22 22 18 22 18 22 19 27 28 19 27 28 19 27 28 16 22 16 22 17 27 28 17 27 28 17 27 -4.2872 -94.2385 125.3272 91.349 1.3976 -139.0366 -135.494 134.5546 -5.8796 4.2872 94.2385 -125.3272 -91.349 -1.3976 139.0366 135.494 -134.5546 5.8796 -1.3924 -97.6449 97.6449 1.3924 -131.8737 131.8738 -66.8009 60.6075 -171.984 -119.3925 171.984 -60.6075 66.8009 119.3925 52.5915 -180.0 -52.5916 0.0 4.1622 -86.2814 140.1905 90.3538 -0.0898 -133.6179 -128.7735 140.7829 7.2548 -1.252 82.8863 -140.0414 -84.0501 0.0882 137.1606 138.3986 -137.4631 -0.3907 -4.1622 86.2814 -140.1905 -90.3538 0.0898 133.6179 128.7735 -140.7829 -7.2548 1.252 -82.8863 140.0414 84.0501 -0.0882 -137.1606 -138.3986 137.4631 0.3907 1.3709 -88.7877 140.8108 92.4176 2.259 -128.1426 -1.3709 88.7877 -140.8108 -92.4176 -2.259 128.1426 0.0891 95.4858 -132.2126 -95.4858 -0.0891 132.2126 132.3017 -132.3017 0.0 -0.09 -90.2775 132.6108 87.9467 -2.2407 -139.3525 -139.5167 130.2958 -6.8159 0.09 90.2775 -132.6108 -87.9467 2.2407 139.3525 139.5167 -130.2958 6.8159 -47.4928 91.4896 -176.9672 -37.9848 67.1474 -153.8703 -180.0 61.3486 -61.3486 -53.0374 -171.6888 65.614 53.0374 -65.614 171.6888 0.0 -118.6514 118.6514 47.4928 -91.4896 -67.1474 153.8703 176.9672 37.9848 180.0 0.0 -63.3148 -178.7012 153.8316 38.4452 0.0 116.4112 -116.4112 116.0352 -127.5536 -0.3761 -116.0352 0.3761 127.5536 63.3148 178.7012 -153.8316 -38.4452 0.0 -118.5979 118.5979 52.9062 -65.6917 171.5042 -52.9062 -171.5042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0202225774 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 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AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;22;7;9;11;12;13;14;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6947,-.0275,0;-1.4427,.6409,-1.1654;-1.4427,.6409,1.1654;-1.4857,-1.1843,0;-2.304,1.2541,0;-2.3594,-.6178,-1.1612;-1.0322,1.2103,-2.0091;-2.3594,-.6178,1.1612;-1.0322,1.2103,2.0091;-3.211,.0078,0;-2.6604,2.2888,0;-2.7709,-1.1668,-2.0183;-2.7709,-1.1668,2.0183;-4.306,.0424,0;1.5204,-.0625,0;2.0334,-.9248,-1.1167;2.2001,1.3233,0;2.0334,-.9248,1.1167;3.0187,-.7465,0;1.542,-1.9034,-1.1911;2.2473,-.4548,-2.0823;3.6048,.6855,0;1.9485,1.9154,.8908;1.9485,1.9154,-.8908;1.542,-1.9034,1.1911;2.2473,-.4548,2.0823;4.2142,.8941,-.8897;4.2142,.8941,.8897; 1.9268319 0.4673486 0.4629687 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;22;7;9;11;12;13;14;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6936,-.0278,0;-1.4421,.6396,-1.1657;-1.442,.6405,1.1652;-1.4837,-1.1852,.0005;-2.3038,1.2526,-.0005;-2.3578,-.6198,-1.1609;-1.0321,1.2089,-2.0095;-2.3578,-.6189,1.1615;-1.032,1.2106,2.0086;-3.2099,.0056,.0001;-2.661,2.287,-.0009;-2.7689,-1.1695,-2.0178;-2.7688,-1.1679,2.0189;-4.305,.0393,.0001;1.5216,-.0612,0;2.0352,-.9235,-1.1163;2.2002,1.3251,-.0006;2.0353,-.9226,1.117;3.0204,-.744,.0003;1.5445,-1.9025,-1.1904;2.2487,-.4538,-2.0822;3.6054,.6885,-.0003;1.9481,1.9174,.89;1.9481,1.9167,-.8916;1.5446,-1.9015,1.1919;2.2488,-.4521,2.0825;4.2146,.8971,-.8901;4.2147,.8979,.8892; 0.000000 1.537687 0.000000 1.537687 2.330870 0.000000 1.401395 2.165967 2.165967 0.000000 2.057244 1.573554 1.573554 2.571989 0.000000 2.113785 1.557153 2.799636 1.559675 2.203491 0.000000 2.383809 1.097459 3.251194 3.158506 2.378161 2.412919 0.000000 2.113785 2.799636 1.557153 1.559675 2.203491 2.322411 3.892818 0.000000 2.383809 3.251194 1.097459 3.158506 2.378161 3.892818 4.018176 2.412919 0.000000 2.516568 2.210456 2.210456 2.097039 1.541419 1.570027 3.198363 1.570027 3.198363 0.000000 3.037985 2.357271 2.357271 3.666375 1.094410 3.144429 2.801873 3.144429 2.801873 2.346564 0.000000 3.111627 2.399879 3.894654 2.392804 3.186281 1.097908 2.945104 3.252717 4.989351 2.376351 4.003417 0.000000 3.111627 3.894654 2.399879 2.392804 3.186281 3.252717 4.989351 1.097908 2.945104 2.376351 4.003417 4.036652 0.000000 3.612041 3.148877 3.148877 3.075536 2.340190 2.360874 4.014757 2.360874 4.014757 1.095591 2.784720 2.809382 2.809382 0.000000 2.215360 3.260803 3.260803 3.208599 4.044667 4.087718 3.488921 4.087719 3.488922 4.731926 4.796659 4.869085 4.869086 5.827392 0.000000 3.081347 3.812749 4.443269 3.701192 4.980714 4.403765 3.841021 4.957805 4.871070 5.442497 5.797087 4.894169 5.741780 6.509335 1.501197 0.000000 3.194435 3.885067 3.885067 4.457938 4.504631 5.089712 3.807544 5.089713 3.807545 5.568732 4.955498 5.914793 5.914794 6.631054 1.543513 2.515617 0.000000 3.081347 4.443269 3.812750 3.701192 4.980714 4.957806 4.871070 4.403765 3.841021 5.442497 5.797088 5.741780 4.894170 6.509335 1.501197 2.233322 2.515617 0.000000 3.782359 4.815292 4.815292 4.525649 5.686242 5.503525 4.927052 5.503526 4.927053 6.275206 6.439373 6.145673 6.145674 7.367112 1.647046 1.499813 2.225776 1.499813 0.000000 3.152847 3.922023 4.575474 3.332122 5.116621 4.107854 4.121992 4.733605 5.153940 5.259500 6.054205 4.452818 5.426222 6.277298 2.192687 1.097583 3.501846 2.554409 2.222081 0.000000 3.629583 3.956897 5.036305 4.336304 5.288707 4.700677 3.678768 5.636352 5.501614 5.860286 5.995751 5.068796 6.519514 6.894157 2.240175 1.095034 2.738606 3.240397 2.239715 1.841167 0.000000 4.358212 5.180465 5.180465 5.423074 5.936074 6.214390 5.080755 6.214390 5.080756 6.849426 6.467094 6.939306 6.939307 7.936955 2.214578 2.511812 1.542668 2.511812 1.547361 3.517992 2.734862 0.000000 3.399189 4.165580 3.633110 4.711166 4.394776 5.402332 4.217934 5.004767 3.260732 5.572483 4.708981 6.343099 5.748338 6.589425 2.211086 3.479013 1.098836 2.850394 3.004116 4.368335 3.814010 2.247110 0.000000 3.399189 3.633109 4.165580 4.711166 4.394776 5.004767 3.260731 5.402332 4.217934 5.572483 4.708981 5.748338 6.343099 6.589425 2.211086 2.850394 1.098836 3.479013 3.004116 3.852045 2.669657 2.247110 1.781554 0.000000 3.152847 4.575474 3.922023 3.332122 5.116621 4.733605 5.153940 4.107854 4.121993 5.259501 6.054205 5.426222 4.452819 6.277299 2.192687 2.554409 3.501846 1.097583 2.222081 2.382244 3.648449 3.517992 3.852045 4.368335 0.000000 3.629584 5.036305 3.956898 4.336304 5.288707 5.636352 5.501614 4.700678 3.678769 5.860287 5.995752 6.519514 5.068797 6.894158 2.240175 3.240397 2.738606 1.095034 2.239715 3.648449 4.164680 2.734862 2.669657 3.814010 1.841167 0.000000 5.073295 5.669277 6.023959 6.131946 6.588489 6.750709 5.373888 7.050134 6.002358 7.530689 7.070877 7.369726 7.841899 8.608842 2.993896 2.848808 2.243283 3.476996 2.216413 3.880398 2.666657 1.098364 3.057239 2.485307 4.392752 3.810691 0.000000 5.073296 6.023958 5.669278 6.131946 6.588489 7.050134 6.002358 6.750710 5.373889 7.530689 7.070877 7.841898 7.369727 8.608843 2.993896 3.476996 2.243283 2.848808 2.216413 4.392752 3.810691 1.098364 2.485307 3.057239 3.880398 2.666657 1.779321 0.000000 C14H14 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;22;7;9;11;12;13;14;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6947,-.0275,0;-1.4427,.6409,-1.1654;-1.4427,.6409,1.1654;-1.4857,-1.1843,0;-2.304,1.2541,0;-2.3594,-.6178,-1.1612;-1.0322,1.2103,-2.0091;-2.3594,-.6178,1.1612;-1.0322,1.2103,2.0091;-3.211,.0078,0;-2.6604,2.2888,0;-2.7709,-1.1668,-2.0183;-2.7709,-1.1668,2.0183;-4.306,.0424,0;1.5204,-.0625,0;2.0334,-.9248,-1.1167;2.2001,1.3233,0;2.0334,-.9248,1.1167;3.0187,-.7465,0;1.542,-1.9034,-1.1911;2.2473,-.4548,-2.0823;3.6048,.6855,0;1.9485,1.9154,.8908;1.9485,1.9154,-.8908;1.542,-1.9034,1.1911;2.2473,-.4548,2.0823;4.2142,.8941,-.8897;4.2142,.8941,.8897; 1.9268319 0.4673486 0.4629687 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 279 279 279 279 MxSgAt= 28 MxSgA2= 28. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 279 279 279 279 MxSgAt= 28 MxSgA2= 28. 1 -0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2602739563. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.44D-14 1.15D-09 XBig12= 2.65D+02 8.83D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.44D-14 1.15D-09 XBig12= 4.45D+01 7.34D-01. 84 vectors produced by pass 2 Test12= 2.44D-14 1.15D-09 XBig12= 1.31D+00 1.30D-01. 84 vectors produced by pass 3 Test12= 2.44D-14 1.15D-09 XBig12= 1.74D-02 1.90D-02. 84 vectors produced by pass 4 Test12= 2.44D-14 1.15D-09 XBig12= 1.26D-04 1.20D-03. 84 vectors produced by pass 5 Test12= 2.44D-14 1.15D-09 XBig12= 7.77D-07 7.91D-05. 81 vectors produced by pass 6 Test12= 2.44D-14 1.15D-09 XBig12= 4.06D-09 5.24D-06. 36 vectors produced by pass 7 Test12= 2.44D-14 1.15D-09 XBig12= 1.81D-11 3.02D-07. 5 vectors produced by pass 8 Test12= 2.44D-14 1.15D-09 XBig12= 8.92D-14 7.49D-08. 2 vectors produced by pass 9 Test12= 2.44D-14 1.15D-09 XBig12= 7.36D-16 3.80D-09. 1 vectors produced by pass 10 Test12= 2.44D-14 1.15D-09 XBig12= 1.38D-17 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 629 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.714 4.109 117.826 -0.001 0.001 120.261 219.503 3.536 151.237 0.000 -0.004 145.594 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 C C C C C C H C H C H H H H C C C C C H H C H H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 13 13 1 1 13 1 1 1 1 1 1 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00004 0.00000 0.00004 0.00000 -0.00003 -0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 16 C 13 -0.6409 0.7676 -0.0012 -0.001 7.0E-4 1.0 0.7676 0.6409 3.0E-4 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 17 C 13 -0.1613 -0.3907 0.9063 0.5637 0.7173 0.4095 0.8101 -0.5769 -0.1045 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 18 C 13 0.7138 -0.7003 2.0E-4 -2.0E-4 -0.0 1.0 0.7003 0.7138 2.0E-4 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 19 C 13 -0.241 0.375 0.8951 0.748 -0.5159 0.4175 0.6184 0.7702 -0.1562 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 20 H 1 -0.1853 0.777 0.6016 0.9544 -0.0036 0.2986 -0.2342 -0.6295 0.7409 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 21 H 1 0.9565 -0.2917 6.0E-4 0.2917 0.9565 -1.0E-4 -5.0E-4 3.0E-4 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 22 C 13 0.8034 0.585 0.111 -0.4793 0.7461 -0.4622 -0.3532 0.3182 0.8798 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 23 H 1 0.8037 0.5846 -0.1112 -0.4791 0.7465 0.4617 0.3529 -0.3178 0.88 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 24 H 1 0.2416 -0.3741 0.8954 0.7478 -0.5162 -0.4174 0.6184 0.7704 0.155 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 25 H 1 -0.1855 0.7765 -0.6021 0.9544 -0.0034 -0.2985 0.2338 0.63 0.7405 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 26 H 1 -0.594 -0.5117 0.6207 -0.3662 0.859 0.3578 0.7163 0.0148 0.6977 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 27 H 1 -9.49597696e-03 1.03344153e+00 -3.79317047e-04 2.10713791e+02 4.10874969e+00 1.17825566e+02 -1.25080475e-03 1.05639315e-03 1.20261048e+02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 6 6 6 6 6 6 1 6 1 6 1 1 1 1 6 6 6 6 6 1 1 6 1 1 1 1 1 1 -0.000651149 -0.000055755 0.000003596 0.000030438 -0.000004664 -0.000002424 0.000025502 -0.000005948 0.000001921 -0.000064935 0.000127844 -0.000000994 -0.000019640 -0.000009904 -0.000000653 0.000010459 -0.000049098 -0.000009402 -0.000008513 0.000005594 -0.000002439 0.000010689 -0.000048341 0.000008644 -0.000008703 0.000005659 0.000002283 -0.000007230 0.000031615 0.000001835 0.000010393 0.000006443 0.000000106 0.000000897 0.000006910 0.000000037 0.000001106 0.000006736 -0.000000683 -0.000000123 0.000005238 0.000000020 0.000710970 0.000019734 0.000002784 -0.000059423 0.000027267 0.000006446 0.000004507 -0.000016757 -0.000020256 -0.000059973 0.000027842 -0.000005211 0.000090417 -0.000046977 -0.000005744 -0.000001684 -0.000000572 -0.000010186 -0.000003652 -0.000013597 -0.000006370 -0.000032152 0.000007888 0.000020476 -0.000003756 0.000001506 -0.000003177 -0.000002054 0.000010933 0.000001176 0.000015497 -0.000011027 0.000010172 -0.000003399 -0.000013532 0.000006615 0.000004717 -0.000011185 0.000001384 0.000010795 -0.000003849 0.000000045 0.000710970 0.000108299 (Enter /opt/g16/c02-avx2/g16/l716.exe) -0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8408 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2602739542. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.44D-14 1.15D-09 XBig12= 2.75D+02 9.07D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.44D-14 1.15D-09 XBig12= 4.65D+01 7.95D-01. 84 vectors produced by pass 2 Test12= 2.44D-14 1.15D-09 XBig12= 1.39D+00 1.32D-01. 84 vectors produced by pass 3 Test12= 2.44D-14 1.15D-09 XBig12= 1.85D-02 1.91D-02. 84 vectors produced by pass 4 Test12= 2.44D-14 1.15D-09 XBig12= 1.34D-04 1.24D-03. 84 vectors produced by pass 5 Test12= 2.44D-14 1.15D-09 XBig12= 8.33D-07 8.10D-05. 80 vectors produced by pass 6 Test12= 2.44D-14 1.15D-09 XBig12= 4.35D-09 5.04D-06. 37 vectors produced by pass 7 Test12= 2.44D-14 1.15D-09 XBig12= 1.95D-11 3.68D-07. 3 vectors produced by pass 8 Test12= 2.44D-14 1.15D-09 XBig12= 9.56D-14 6.97D-08. 2 vectors produced by pass 9 Test12= 2.44D-14 1.15D-09 XBig12= 1.06D-15 5.31D-09. 1 vectors produced by pass 10 Test12= 2.44D-14 1.15D-09 XBig12= 3.01D-17 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 4.32D-15 Solved reduced A of dimension 627 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2602739556. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.44D-14 1.15D-09 XBig12= 2.74D+02 9.05D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.44D-14 1.15D-09 XBig12= 4.63D+01 7.88D-01. 84 vectors produced by pass 2 Test12= 2.44D-14 1.15D-09 XBig12= 1.38D+00 1.32D-01. 84 vectors produced by pass 3 Test12= 2.44D-14 1.15D-09 XBig12= 1.84D-02 1.91D-02. 84 vectors produced by pass 4 Test12= 2.44D-14 1.15D-09 XBig12= 1.34D-04 1.24D-03. 84 vectors produced by pass 5 Test12= 2.44D-14 1.15D-09 XBig12= 8.28D-07 8.08D-05. 82 vectors produced by pass 6 Test12= 2.44D-14 1.15D-09 XBig12= 4.32D-09 5.08D-06. 37 vectors produced by pass 7 Test12= 2.44D-14 1.15D-09 XBig12= 1.93D-11 5.83D-07. 4 vectors produced by pass 8 Test12= 2.44D-14 1.15D-09 XBig12= 9.45D-14 3.94D-08. 2 vectors produced by pass 9 Test12= 2.44D-14 1.15D-09 XBig12= 8.12D-16 7.07D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 629 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2602739556. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.44D-14 1.15D-09 XBig12= 2.74D+02 9.05D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.44D-14 1.15D-09 XBig12= 4.63D+01 7.89D-01. 84 vectors produced by pass 2 Test12= 2.44D-14 1.15D-09 XBig12= 1.38D+00 1.32D-01. 84 vectors produced by pass 3 Test12= 2.44D-14 1.15D-09 XBig12= 1.84D-02 1.91D-02. 84 vectors produced by pass 4 Test12= 2.44D-14 1.15D-09 XBig12= 1.34D-04 1.24D-03. 84 vectors produced by pass 5 Test12= 2.44D-14 1.15D-09 XBig12= 8.29D-07 8.09D-05. 82 vectors produced by pass 6 Test12= 2.44D-14 1.15D-09 XBig12= 4.32D-09 5.07D-06. 37 vectors produced by pass 7 Test12= 2.44D-14 1.15D-09 XBig12= 1.93D-11 5.85D-07. 4 vectors produced by pass 8 Test12= 2.44D-14 1.15D-09 XBig12= 9.45D-14 3.92D-08. 2 vectors produced by pass 9 Test12= 2.44D-14 1.15D-09 XBig12= 8.15D-16 7.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 629 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -540.795547490752 -540.848266969221 -0.052719478469 -540.915007764858 -0.066740795637 -540.924144259096 -0.009136494238 -540.926953689941 -0.002809430845 -540.929177155032 -0.002223465090 -540.930388820809 -0.001211665777 -540.931092870268 -0.000704049459 -540.931956960262 -0.000864089994 -540.932381279855 -0.000424319593 -540.932684596493 -0.000303316637 -540.932808360247 -0.000123763755 -540.932942187009 -0.000133826761 -540.933004826743 -0.000062639735 -540.933014643534 -0.000009816791 -540.933017270259 -0.000002626725 -540.933017732309 -0.000000462049 -540.933017779078 -0.000000046769 -540.933017794761 -0.000000015683 -540.933017802748 -0.000000007988 -540.933017804151 -0.000000001402 -540.933017804185 -0.000000000034 -540.933017804261 -0.000000000076 -540.933017804280 -0.000000000019 -540.933017804284 -0.000000000004 -540.933017804271 0.000000000013 -540.933017804 26 -0.0000 5.346795298136e+02 -2.967260639074e+03 1.033207182368e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719298210 LenY= 68719219369 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. -0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2602739556. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.44D-14 1.15D-09 XBig12= 2.74D+02 9.05D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.44D-14 1.15D-09 XBig12= 4.63D+01 7.89D-01. 84 vectors produced by pass 2 Test12= 2.44D-14 1.15D-09 XBig12= 1.38D+00 1.32D-01. 84 vectors produced by pass 3 Test12= 2.44D-14 1.15D-09 XBig12= 1.84D-02 1.91D-02. 84 vectors produced by pass 4 Test12= 2.44D-14 1.15D-09 XBig12= 1.34D-04 1.24D-03. 84 vectors produced by pass 5 Test12= 2.44D-14 1.15D-09 XBig12= 8.29D-07 8.09D-05. 82 vectors produced by pass 6 Test12= 2.44D-14 1.15D-09 XBig12= 4.33D-09 5.07D-06. 37 vectors produced by pass 7 Test12= 2.44D-14 1.15D-09 XBig12= 1.93D-11 5.85D-07. 4 vectors produced by pass 8 Test12= 2.44D-14 1.15D-09 XBig12= 9.46D-14 3.92D-08. 2 vectors produced by pass 9 Test12= 2.44D-14 1.15D-09 XBig12= 8.15D-16 7.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 629 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.754 3.973 117.727 0.000 -0.000 120.190 223.331 3.495 151.230 0.000 0.000 145.586 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 C C C C C C H C H C H H H H C C C C C H H C H H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 13 13 1 1 13 1 1 1 1 1 1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 0.00001 0.00001 0.00017 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00007 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 0.00001 0.00001 0.00006 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00003 -0.00000 0.00000 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2.981 41.505 0.889 2.981 31.023 151.666 36.480 31.361 1 0.594 1.983 5.615 2 0.594 1.983 5.608 3 0.596 1.976 4.633 4 0.614 1.915 2.831 5 0.618 1.902 2.664 6 0.678 1.717 1.556 7 0.791 1.407 0.861 8 0.843 1.279 0.692 9 0.878 1.198 0.602 10 0.901 1.149 0.553 0.623946e-90 -90.204853 -207.704350 0.353538e+18 17.548436 40.406768 0.272291e+04 3.435034 7.909457 0.100000e+01 0.000000 0.000000 0.965946e+08 7.984953 18.386034 0.134416e+07 6.128450 14.111277 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1038 2.6321 0.0000 2.6341 -80.7886 -85.4081 -79.0259 0.8200 0.0000 -0.0000 0.9523 -3.6673 2.7150 0.8200 0.0000 -0.0000 -22.6040 13.9037 0.0000 -1.1191 19.2441 0.0000 6.4364 1.6984 0.0000 -0.0000 -2725.4853 -502.5975 -447.9656 57.5904 0.0000 -14.6898 -0.0000 0.0000 -0.0000 -559.0007 -514.7306 -154.0985 -0.0000 -0.0000 9.0153 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -540.9330178 0. 0. 0. 1.034E-9 1.898E-6 0.2342627 0.2445281 -540.6884897 -540.6875455 -540.7369065 C01 [X(C14H14)] 0.0400412 1.0355639 -0.0004259 0.7160741 -0.2133774 0.0000727 0.0396699 0.2305589 -0.0001335 -0.0000315 -0.0001289 -0.092759 0.2355197 0.1102401 -0.0716091 0.2406765 0.0479646 -0.091869 0.1993458 -0.2767533 0.1235493 0.2355151 0.1103089 0.0715144 0.240516 0.0482673 0.091922 -0.1995473 0.2768112 0.1232514 0.2772424 0.1000297 -0.0000498 -1.2340149 -0.7812005 0.0002603 0.0004979 0.0002358 -0.2023734 -0.0696684 -0.0562004 0.0000228 0.1926262 -0.0950381 0. -0.0000794 0.0000046 -0.0862082 -0.0670635 0.0776377 0.0900069 0.1733124 0.2011333 0.1393887 0.731769 0.1297323 0.190634 0.026948 -0.0785231 0.0984609 0.0110873 -0.0075125 0.1060808 0.0386976 0.1033598 -0.0886172 -0.0670934 0.0775591 -0.0900612 0.1727065 0.2009123 -0.1394034 -0.7319016 -0.1297436 0.1908851 0.026943 -0.0786076 -0.0984005 0.0110517 -0.0076845 -0.1061477 -0.0387108 -0.1034234 -0.0884402 -0.3151782 -0.0255 0.0000147 -0.1058948 0.0001299 -0.0000336 0.0000476 -0.0000351 -0.0865137 0.003668 0.1021817 -0.0000404 0.0851739 -0.0652191 0.0000605 -0.0000335 0.0000602 0.086044 0.0229756 -0.036466 -0.0883807 -0.0841283 0.0098242 -0.1078762 -0.1379995 -0.0926954 -0.1152174 0.0229838 -0.0363901 0.0884055 -0.0840111 0.0099888 0.1077765 0.1380634 0.092594 -0.1153903 -0.2170725 0.0094279 0.0000016 0.1597894 0.0901307 -0.0000054 -0.0000601 -0.0000027 0.0840849 -1.2865781 0.137237 -0.0000341 0.6936326 -0.1063641 0.0000005 -0.0002623 0.0000107 -0.0740062 0.5943886 -0.0731169 0.0056283 -0.4482314 0.0208224 0.0781623 -0.2490411 0.0169236 0.1064512 0.0923734 -0.0629962 0.0000249 -0.2321708 0.1352285 -0.0000343 0.0000944 -0.0000374 0.0413656 0.5943977 -0.0731221 -0.0055862 -0.4480297 0.0207444 -0.0780754 0.249391 -0.0168505 0.1065203 -1.630206 0.1630579 -0.0000365 0.7433778 -0.0668153 0.000022 -0.0002747 0.0000327 0.0201636 -0.0197846 -0.0947112 -0.0427396 -0.0058531 -0.0376435 -0.0362455 0.0501662 0.0041627 0.0337834 0.1062628 -0.0222197 0.0187149 -0.0393208 0.0464261 0.0788117 0.0348883 0.0204393 -0.0469902 0.5585585 0.053974 -0.0000312 0.0913184 0.0518499 0.0000051 -0.0000466 0.0000057 0.0682529 0.0773945 0.0379504 0.0327046 -0.0080787 -0.0192862 -0.0526967 0.0343951 -0.1005918 -0.0394957 0.077392 0.0379272 -0.0327401 -0.008105 -0.0191603 0.0526803 -0.0343928 0.1005737 -0.039619 -0.0197848 -0.0946762 0.0428193 -0.0058929 -0.0376171 0.0363044 -0.0501594 -0.0041006 0.0337573 0.1062609 -0.0222359 -0.0187023 -0.0393524 0.0463445 -0.0788869 -0.0348617 -0.0205151 -0.0469067 -0.0412309 -0.0246707 0.0556558 -0.0558753 0.0416359 0.0252176 0.1254957 0.0435259 -0.0431345 -0.0412376 -0.024718 -0.0556356 -0.0559793 0.0415794 -0.0252851 -0.1254499 -0.0435946 -0.0430712 213.7481902|4.0461227|117.7330879|-0.0033825|0.0009344|120.1900847 -0.000000252 0.000000977 -0.000000008 0.000000649 0.000001921 0.000000004 0.000000649 0.000001923 0.000000005 -0.000001538 0.000002023 0.000000001 0.000001406 0.000002973 -0.000000006 -0.000000836 0.000003044 -0.000000031 0.000001339 0.000001439 -0.000000002 -0.000000831 0.000003046 0.000000023 0.000001338 0.000001439 0.000000000 -0.000000129 0.000004078 0.000000002 0.000002642 0.000003404 -0.000000002 -0.000001529 0.000003532 -0.000000002 -0.000001530 0.000003533 -0.000000001 -0.000000071 0.000005386 -0.000000002 -0.000000114 -0.000001630 0.000000003 -0.000001266 -0.000002271 0.000000013 0.000001496 -0.000002467 -0.000000001 -0.000001265 -0.000002269 -0.000000011 -0.000001024 -0.000003462 -0.000000001 -0.000002406 -0.000001669 -0.000000005 -0.000000668 -0.000002521 0.000000000 0.000000700 -0.000004139 0.000000004 0.000002192 -0.000002157 0.000000001 0.000002192 -0.000002157 0.000000001 -0.000002407 -0.000001669 0.000000007 -0.000000668 -0.000002520 0.000000003 0.000000964 -0.000004893 0.000000002 0.000000964 -0.000004892 0.000000002 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;22;7;9;11;12;13;14;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6936,-.0278,0;-1.4421,.6396,-1.1657;-1.442,.6405,1.1652;-1.4837,-1.1852,.0005;-2.3038,1.2526,-.0005;-2.3578,-.6198,-1.1609;-1.0321,1.2089,-2.0095;-2.3578,-.6189,1.1615;-1.032,1.2106,2.0086;-3.2099,.0056,.0001;-2.661,2.287,-.0009;-2.7689,-1.1695,-2.0178;-2.7688,-1.1679,2.0189;-4.305,.0393,.0001;1.5216,-.0612,0;2.0352,-.9235,-1.1163;2.2002,1.3251,-.0006;2.0353,-.9226,1.117;3.0204,-.744,.0003;1.5445,-1.9025,-1.1904;2.2487,-.4538,-2.0822;3.6054,.6885,-.0003;1.9481,1.9174,.89;1.9481,1.9167,-.8916;1.5446,-1.9015,1.1919;2.2488,-.4521,2.0825;4.2147,.8971,-.8901;4.2147,.8979,.8892; Gaussian 16 GINC-MOLSCI-D140-83 FOO I-TS-cubene-tight_redo ES64L-G16RevC.02 78 C1[X(C14H14)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;22;7;9;11;12;13;14;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6936,-.0278,0;-1.4421,.6396,-1.1657;-1.442,.6405,1.1652;-1.4837,-1.1852,.0005;-2.3038,1.2526,-.0005;-2.3578,-.6198,-1.1609;-1.0321,1.2089,-2.0095;-2.3578,-.6189,1.1615;-1.032,1.2106,2.0086;-3.2099,.0056,.0001;-2.661,2.287,-.0009;-2.7689,-1.1695,-2.0178;-2.7688,-1.1679,2.0189;-4.305,.0393,.0001;1.5216,-.0612,0;2.0352,-.9235,-1.1163;2.2002,1.3251,-.0006;2.0353,-.9226,1.117;3.0204,-.744,.0003;1.5445,-1.9025,-1.1904;2.2487,-.4538,-2.0822;3.6054,.6885,-.0003;1.9481,1.9174,.89;1.9481,1.9167,-.8916;1.5446,-1.9015,1.1919;2.2488,-.4521,2.0825;4.2146,.8971,-.8901;4.2147,.8979,.8892; I-TS-cubene-tight_redo Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12 12 12 12 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 0 1 1 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /opt/g16/c02-avx2/g16/l101.exe) Structure from the checkpoint file: "/home/foo/scratch/Gau-104033.chk" Berny optimization. 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 15 16 16 16 17 17 17 18 18 18 19 22 22 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 17 18 19 19 20 21 22 23 24 19 25 26 22 27 28 1.5377 1.5377 1.4014 2.2154 1.5736 1.5572 1.0975 1.5736 1.5572 1.0975 1.5597 1.5597 1.5414 1.0944 1.57 1.0979 1.57 1.0979 1.0956 1.5012 1.5435 1.5012 1.647 1.4998 1.0976 1.095 1.5427 1.0988 1.0988 1.4998 1.0976 1.095 1.5474 1.0984 1.0984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 1 16 16 17 17 15 15 19 19 20 15 15 15 22 22 23 15 15 19 19 25 15 16 16 18 17 17 17 19 19 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 22 22 22 22 22 22 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 17 18 19 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 25 26 26 22 18 22 22 19 27 28 27 28 28 98.5614 94.8319 119.5544 94.8319 119.5544 123.4591 82.7788 86.1551 128.7739 89.4689 124.8813 129.9148 82.7788 86.1551 128.7739 89.4689 124.8813 129.9148 90.9384 90.9384 96.2354 95.5718 90.4025 123.1402 90.4025 123.1402 124.9476 88.0427 89.9579 128.5167 84.1403 127.5562 124.985 88.0427 89.9579 128.5167 84.1403 127.5562 124.985 90.1706 90.1706 124.2358 95.3961 123.6928 123.6928 110.5361 115.2214 110.5361 156.369 111.4183 96.1203 111.4183 88.4096 114.1761 118.4391 116.782 118.5092 114.2194 91.7099 112.5167 112.5167 115.5503 115.5503 108.32 114.1761 118.4391 116.782 118.5092 114.2194 87.7206 96.2381 111.0273 111.0273 92.1599 115.2598 115.2598 112.7003 112.7003 108.1893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 2 3 3 3 3 4 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 17 17 18 18 1 1 1 16 16 16 18 18 18 19 19 19 1 1 16 16 17 17 1 17 20 20 21 21 15 15 15 23 23 23 24 24 24 25 25 26 26 15 15 15 16 16 16 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 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27 28 17 27 28 -4.2872 -94.2385 125.3272 91.349 1.3976 -139.0366 -135.494 134.5546 -5.8796 4.2872 94.2385 -125.3272 -91.349 -1.3976 139.0366 135.494 -134.5546 5.8796 -1.3924 -97.6449 97.6449 1.3924 -131.8737 131.8738 -66.8009 60.6075 -171.984 -119.3925 171.984 -60.6075 66.8009 119.3925 52.5915 180.0 -52.5916 0.0 4.1622 -86.2814 140.1905 90.3538 -0.0898 -133.6179 -128.7735 140.7829 7.2548 -1.252 82.8863 -140.0414 -84.0501 0.0882 137.1606 138.3986 -137.4631 -0.3907 -4.1622 86.2814 -140.1905 -90.3538 0.0898 133.6179 128.7735 -140.7829 -7.2548 1.252 -82.8863 140.0414 84.0501 -0.0882 -137.1606 -138.3986 137.4631 0.3907 1.3709 -88.7877 140.8108 92.4176 2.259 -128.1426 -1.3709 88.7877 -140.8108 -92.4176 -2.259 128.1426 0.0891 95.4858 -132.2126 -95.4858 -0.0891 132.2126 132.3017 -132.3017 0.0 -0.09 -90.2775 132.6108 87.9467 -2.2407 -139.3525 -139.5167 130.2958 -6.8159 0.09 90.2775 -132.6108 -87.9467 2.2407 139.3525 139.5167 -130.2958 6.8159 -47.4928 91.4896 -176.9672 -37.9848 67.1474 -153.8703 -180.0 61.3486 -61.3486 -53.0374 -171.6888 65.614 53.0374 -65.614 171.6888 0.0 -118.6514 118.6514 47.4928 -91.4896 -67.1474 153.8703 176.9672 37.9848 180.0 0.0 -63.3148 -178.7012 153.8316 38.4452 0.0 116.4112 -116.4112 116.0352 -127.5536 -0.3761 -116.0352 0.3761 127.5536 63.3148 178.7012 -153.8316 -38.4452 0.0 -118.5979 118.5979 52.9062 -65.6917 171.5042 -52.9062 -171.5042 65.6917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01395 0.00082 0.00225 0.00231 0.00370 0.00582 0.00800 0.01242 0.01316 0.01353 0.01538 0.01799 0.01882 0.01950 0.02111 0.02316 0.02506 0.02534 0.02562 0.02779 0.02862 0.02979 0.02986 0.03043 0.03393 0.03439 0.03664 0.03901 0.03909 0.04074 0.04394 0.04666 0.04910 0.05061 0.05277 0.05556 0.05778 0.06166 0.06918 0.07202 0.07325 0.08002 0.08062 0.09503 0.09901 0.10580 0.11921 0.13312 0.13316 0.13415 0.14164 0.14435 0.14747 0.16617 0.16743 0.18924 0.22330 0.23725 0.24491 0.26521 0.26946 0.28215 0.30019 0.34346 0.34551 0.34617 0.34648 0.34668 0.34759 0.34794 0.34835 0.34867 0.34917 0.35014 0.35405 0.35669 0.35722 0.35857 R4 R23 D116 D132 R3 1 -0.94820 0.11817 0.06663 -0.06663 0.05903 D115 D135 A54 A65 D123 Angle between quadratic step and forces= 90.00 degrees. 1 0.00000077 0.00000000 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 2.90581 2.90581 2.64825 4.18642 2.97359 2.94259 2.07390 2.97359 2.94259 2.07390 2.94736 2.94736 2.91286 2.06814 2.96692 2.07474 2.96692 2.07474 2.07037 2.83685 2.91682 2.83685 3.11247 2.83424 2.07413 2.06931 2.91522 2.07650 2.07650 2.83424 2.07413 2.06931 2.92409 2.07561 2.07561 1.72022 1.65513 2.08662 1.65513 2.08662 2.15477 1.44476 1.50369 2.24753 1.56153 2.17959 2.26744 1.44476 1.50369 2.24753 1.56153 2.17959 2.26744 1.58717 1.58717 1.67962 1.66804 1.57782 2.14920 1.57782 2.14920 2.18075 1.53664 1.57006 2.24304 1.46853 2.22628 2.18140 1.53664 1.57006 2.24304 1.46853 2.22628 2.18140 1.57377 1.57377 2.16832 1.66498 2.15885 2.15885 1.92922 2.01099 1.92922 2.72915 1.94462 1.67762 1.94462 1.54304 1.99275 2.06715 2.03823 2.06838 1.99350 1.60064 1.96379 1.96379 2.01673 2.01673 1.89054 1.99275 2.06715 2.03823 2.06838 1.99350 1.53101 1.67967 1.93779 1.93779 1.60849 2.01166 2.01166 1.96699 1.96699 1.88826 -0.07482 -1.64477 2.18737 1.59434 0.02439 -2.42665 -2.36482 2.34842 -0.10262 0.07482 1.64477 -2.18737 -1.59434 -0.02439 2.42665 2.36482 -2.34842 0.10262 -0.02430 -1.70423 1.70423 0.02430 -2.30163 2.30163 -1.16590 1.05780 -3.00169 -2.08379 3.00169 -1.05780 1.16590 2.08379 0.91790 3.14159 -0.91790 -0.00000 0.07264 -1.50590 2.44679 1.57697 -0.00157 -2.33207 -2.24752 2.45712 0.12662 -0.02185 1.44664 -2.44418 -1.46695 0.00154 2.39390 2.41551 -2.39918 -0.00682 -0.07264 1.50590 -2.44679 -1.57697 0.00157 2.33207 2.24752 -2.45712 -0.12662 0.02185 -1.44664 2.44418 1.46695 -0.00154 -2.39390 -2.41551 2.39918 0.00682 0.02393 -1.54964 2.45761 1.61299 0.03943 -2.23651 -0.02393 1.54964 -2.45761 -1.61299 -0.03943 2.23651 0.00155 1.66654 -2.30754 -1.66654 -0.00155 2.30754 2.30910 -2.30910 0.00000 -0.00157 -1.57564 2.31449 1.53496 -0.03911 -2.43216 -2.43503 2.27409 -0.11896 0.00157 1.57564 -2.31449 -1.53496 0.03911 2.43216 2.43503 -2.27409 0.11896 -0.82891 1.59679 -3.08866 -0.66296 1.17194 -2.68554 -3.14159 1.07073 -1.07073 -0.92568 -2.99654 1.14518 0.92568 -1.14518 2.99654 0.00000 -2.07086 2.07086 0.82891 -1.59679 -1.17194 2.68554 3.08866 0.66296 3.14159 -0.00000 -1.10505 -3.11892 2.68487 0.67100 -0.00000 2.03176 -2.03176 2.02520 -2.22623 -0.00656 -2.02520 0.00656 2.22623 1.10505 3.11892 -2.68487 -0.67100 0.00000 -2.06992 2.06992 0.92339 -1.14654 2.99331 -0.92339 -2.99331 1.14654 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 2.90581 2.90581 2.64825 4.18642 2.97359 2.94259 2.07390 2.97359 2.94259 2.07390 2.94736 2.94736 2.91286 2.06814 2.96692 2.07474 2.96692 2.07474 2.07037 2.83685 2.91682 2.83685 3.11247 2.83424 2.07413 2.06931 2.91522 2.07650 2.07650 2.83424 2.07413 2.06931 2.92409 2.07561 2.07561 1.72022 1.65513 2.08662 1.65513 2.08662 2.15477 1.44476 1.50369 2.24753 1.56153 2.17959 2.26744 1.44476 1.50369 2.24753 1.56153 2.17959 2.26744 1.58717 1.58717 1.67962 1.66804 1.57782 2.14920 1.57782 2.14920 2.18075 1.53664 1.57006 2.24304 1.46853 2.22628 2.18140 1.53664 1.57006 2.24304 1.46853 2.22628 2.18140 1.57377 1.57377 2.16832 1.66498 2.15885 2.15885 1.92922 2.01099 1.92922 2.72915 1.94462 1.67762 1.94462 1.54304 1.99275 2.06715 2.03823 2.06838 1.99350 1.60064 1.96379 1.96379 2.01673 2.01673 1.89054 1.99275 2.06715 2.03823 2.06838 1.99350 1.53101 1.67967 1.93779 1.93779 1.60849 2.01166 2.01166 1.96699 1.96699 1.88826 -0.07482 -1.64477 2.18737 1.59434 0.02439 -2.42665 -2.36482 2.34842 -0.10262 0.07482 1.64477 -2.18737 -1.59434 -0.02439 2.42665 2.36482 -2.34842 0.10262 -0.02430 -1.70423 1.70423 0.02430 -2.30163 2.30163 -1.16590 1.05780 -3.00169 -2.08379 3.00169 -1.05780 1.16590 2.08379 0.91790 -3.14159 -0.91790 0.00000 0.07264 -1.50590 2.44679 1.57697 -0.00157 -2.33207 -2.24752 2.45712 0.12662 -0.02185 1.44664 -2.44418 -1.46695 0.00154 2.39390 2.41551 -2.39918 -0.00682 -0.07264 1.50590 -2.44679 -1.57697 0.00157 2.33207 2.24752 -2.45712 -0.12662 0.02185 -1.44664 2.44418 1.46695 -0.00154 -2.39390 -2.41551 2.39918 0.00682 0.02393 -1.54964 2.45761 1.61299 0.03943 -2.23651 -0.02393 1.54964 -2.45761 -1.61299 -0.03943 2.23651 0.00155 1.66654 -2.30754 -1.66654 -0.00155 2.30754 2.30910 -2.30910 0.00000 -0.00157 -1.57564 2.31449 1.53496 -0.03911 -2.43216 -2.43503 2.27409 -0.11896 0.00157 1.57564 -2.31449 -1.53496 0.03911 2.43216 2.43503 -2.27409 0.11896 -0.82890 1.59680 -3.08866 -0.66296 1.17194 -2.68554 -3.14159 1.07073 -1.07073 -0.92568 -2.99654 1.14518 0.92568 -1.14518 2.99654 0.00000 -2.07086 2.07086 0.82890 -1.59680 -1.17194 2.68554 3.08866 0.66296 -3.14159 0.00000 -1.10505 -3.11892 2.68487 0.67100 -0.00000 2.03176 -2.03176 2.02520 -2.22623 -0.00656 -2.02520 0.00656 2.22623 1.10505 3.11892 -2.68487 -0.67100 0.00000 -2.06992 2.06992 0.92339 -1.14654 2.99331 -0.92339 -2.99331 1.14654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000005 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES 2.183145e-14 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 15 16 16 16 17 17 17 18 18 18 19 22 22 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 17 18 19 19 20 21 22 23 24 19 25 26 22 27 28 1.5377 1.5377 1.4014 2.2154 1.5736 1.5572 1.0975 1.5736 1.5572 1.0975 1.5597 1.5597 1.5414 1.0944 1.57 1.0979 1.57 1.0979 1.0956 1.5012 1.5435 1.5012 1.647 1.4998 1.0976 1.095 1.5427 1.0988 1.0988 1.4998 1.0976 1.095 1.5474 1.0984 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 1 16 16 17 17 15 15 19 19 20 15 15 15 22 22 23 15 15 19 19 25 15 16 16 18 17 17 17 19 19 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 22 22 22 22 22 22 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 17 18 19 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 25 26 26 22 18 22 22 19 27 28 27 28 28 98.5614 94.8319 119.5544 94.8319 119.5544 123.4591 82.7788 86.1551 128.7739 89.4689 124.8813 129.9148 82.7788 86.1551 128.7739 89.4689 124.8813 129.9148 90.9384 90.9384 96.2354 95.5718 90.4025 123.1402 90.4025 123.1402 124.9476 88.0427 89.9579 128.5167 84.1403 127.5562 124.985 88.0427 89.9579 128.5167 84.1403 127.5562 124.985 90.1706 90.1706 124.2358 95.3961 123.6928 123.6928 110.5361 115.2214 110.5361 156.369 111.4183 96.1203 111.4183 88.4096 114.1761 118.4391 116.782 118.5092 114.2194 91.7099 112.5167 112.5167 115.5503 115.5503 108.32 114.1761 118.4391 116.782 118.5092 114.2194 87.7206 96.2381 111.0273 111.0273 92.1599 115.2598 115.2598 112.7003 112.7003 108.1893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D160 D161 D162 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 2 3 3 3 3 4 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 17 17 18 18 1 1 1 16 16 16 18 18 18 19 19 19 1 1 16 16 17 17 1 17 20 20 21 21 15 15 15 23 23 23 24 24 24 25 25 26 26 15 15 15 16 16 16 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 19 22 22 22 22 22 22 22 22 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 16 17 18 19 16 17 18 19 16 17 18 19 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 20 21 20 21 20 21 22 23 24 22 23 24 22 23 24 22 23 24 25 26 25 26 25 26 22 22 18 22 18 22 19 27 28 19 27 28 19 27 28 16 22 16 22 17 27 28 17 27 28 17 27 -4.2872 -94.2385 125.3272 91.349 1.3976 -139.0366 -135.494 134.5546 -5.8796 4.2872 94.2385 -125.3272 -91.349 -1.3976 139.0366 135.494 -134.5546 5.8796 -1.3924 -97.6449 97.6449 1.3924 -131.8737 131.8738 -66.8009 60.6075 -171.984 -119.3925 171.984 -60.6075 66.8009 119.3925 52.5915 -180.0 -52.5916 0.0 4.1622 -86.2814 140.1905 90.3538 -0.0898 -133.6179 -128.7735 140.7829 7.2548 -1.252 82.8863 -140.0414 -84.0501 0.0882 137.1606 138.3986 -137.4631 -0.3907 -4.1622 86.2814 -140.1905 -90.3538 0.0898 133.6179 128.7735 -140.7829 -7.2548 1.252 -82.8863 140.0414 84.0501 -0.0882 -137.1606 -138.3986 137.4631 0.3907 1.3709 -88.7877 140.8108 92.4176 2.259 -128.1426 -1.3709 88.7877 -140.8108 -92.4176 -2.259 128.1426 0.0891 95.4858 -132.2126 -95.4858 -0.0891 132.2126 132.3017 -132.3017 0.0 -0.09 -90.2775 132.6108 87.9467 -2.2407 -139.3525 -139.5167 130.2958 -6.8159 0.09 90.2775 -132.6108 -87.9467 2.2407 139.3525 139.5167 -130.2958 6.8159 -47.4928 91.4896 -176.9672 -37.9848 67.1474 -153.8703 -180.0 61.3486 -61.3486 -53.0374 -171.6888 65.614 53.0374 -65.614 171.6888 0.0 -118.6514 118.6514 47.4928 -91.4896 -67.1474 153.8703 176.9672 37.9848 -180.0 0.0 -63.3148 -178.7012 153.8316 38.4452 0.0 116.4112 -116.4112 116.0352 -127.5536 -0.3761 -116.0352 0.3761 127.5536 63.3148 178.7012 -153.8316 -38.4452 0.0 -118.5979 118.5979 52.9062 -65.6917 171.5042 -52.9062 -171.5042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 266 A 266 448 280 49 49 858.4612415869 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0203324980 0.000000 1.537687 0.000000 1.537687 2.330870 0.000000 1.401395 2.165967 2.165967 0.000000 2.057244 1.573554 1.573554 2.571989 0.000000 2.113785 1.557153 2.799636 1.559675 2.203491 0.000000 2.383809 1.097459 3.251194 3.158506 2.378161 2.412919 0.000000 2.113785 2.799636 1.557153 1.559675 2.203491 2.322411 3.892818 0.000000 2.383809 3.251194 1.097459 3.158506 2.378161 3.892818 4.018176 2.412919 0.000000 2.516568 2.210456 2.210456 2.097039 1.541419 1.570027 3.198363 1.570027 3.198363 0.000000 3.037985 2.357271 2.357271 3.666375 1.094410 3.144429 2.801873 3.144429 2.801873 2.346564 0.000000 3.111627 2.399879 3.894654 2.392804 3.186281 1.097908 2.945104 3.252717 4.989351 2.376351 4.003417 0.000000 3.111627 3.894654 2.399879 2.392804 3.186281 3.252717 4.989351 1.097908 2.945104 2.376351 4.003417 4.036652 0.000000 3.612041 3.148877 3.148877 3.075536 2.340190 2.360874 4.014757 2.360874 4.014757 1.095591 2.784720 2.809382 2.809382 0.000000 2.215360 3.260803 3.260803 3.208599 4.044667 4.087718 3.488921 4.087719 3.488922 4.731926 4.796659 4.869085 4.869086 5.827392 0.000000 3.081347 3.812749 4.443269 3.701192 4.980714 4.403765 3.841021 4.957805 4.871070 5.442497 5.797087 4.894169 5.741780 6.509335 1.501197 0.000000 3.194435 3.885067 3.885067 4.457938 4.504631 5.089712 3.807544 5.089713 3.807545 5.568732 4.955498 5.914793 5.914794 6.631054 1.543513 2.515617 0.000000 3.081347 4.443269 3.812750 3.701192 4.980714 4.957806 4.871070 4.403765 3.841021 5.442497 5.797088 5.741780 4.894170 6.509335 1.501197 2.233322 2.515617 0.000000 3.782359 4.815292 4.815292 4.525649 5.686242 5.503525 4.927052 5.503526 4.927053 6.275206 6.439373 6.145673 6.145674 7.367112 1.647046 1.499813 2.225776 1.499813 0.000000 3.152847 3.922023 4.575474 3.332122 5.116621 4.107854 4.121992 4.733605 5.153940 5.259500 6.054205 4.452818 5.426222 6.277298 2.192687 1.097583 3.501846 2.554409 2.222081 0.000000 3.629583 3.956897 5.036305 4.336304 5.288707 4.700677 3.678768 5.636352 5.501614 5.860286 5.995751 5.068796 6.519514 6.894157 2.240175 1.095034 2.738606 3.240397 2.239715 1.841167 0.000000 4.358212 5.180465 5.180465 5.423074 5.936074 6.214390 5.080755 6.214390 5.080756 6.849426 6.467094 6.939306 6.939307 7.936955 2.214578 2.511812 1.542668 2.511812 1.547361 3.517992 2.734862 0.000000 3.399189 4.165580 3.633110 4.711166 4.394776 5.402332 4.217934 5.004767 3.260732 5.572483 4.708981 6.343099 5.748338 6.589425 2.211086 3.479013 1.098836 2.850394 3.004116 4.368335 3.814010 2.247110 0.000000 3.399189 3.633109 4.165580 4.711166 4.394776 5.004767 3.260731 5.402332 4.217934 5.572483 4.708981 5.748338 6.343099 6.589425 2.211086 2.850394 1.098836 3.479013 3.004116 3.852045 2.669657 2.247110 1.781554 0.000000 3.152847 4.575474 3.922023 3.332122 5.116621 4.733605 5.153940 4.107854 4.121993 5.259501 6.054205 5.426222 4.452819 6.277299 2.192687 2.554409 3.501846 1.097583 2.222081 2.382244 3.648449 3.517992 3.852045 4.368335 0.000000 3.629584 5.036305 3.956898 4.336304 5.288707 5.636352 5.501614 4.700678 3.678769 5.860287 5.995752 6.519514 5.068797 6.894158 2.240175 3.240397 2.738606 1.095034 2.239715 3.648449 4.164680 2.734862 2.669657 3.814010 1.841167 0.000000 5.073295 5.669277 6.023959 6.131946 6.588489 6.750709 5.373888 7.050134 6.002358 7.530689 7.070877 7.369726 7.841899 8.608842 2.993896 2.848808 2.243283 3.476996 2.216413 3.880398 2.666657 1.098364 3.057239 2.485307 4.392752 3.810691 0.000000 5.073296 6.023958 5.669278 6.131946 6.588489 7.050134 6.002358 6.750710 5.373889 7.530689 7.070877 7.841898 7.369727 8.608843 2.993896 3.476996 2.243283 2.848808 2.216413 4.392752 3.810691 1.098364 2.485307 3.057239 3.880398 2.666657 1.779321 0.000000 C14H14 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;22;7;9;11;12;13;14;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6947,-.0275,0;-1.4427,.6409,-1.1654;-1.4427,.6409,1.1654;-1.4857,-1.1843,0;-2.304,1.2541,0;-2.3594,-.6178,-1.1612;-1.0322,1.2103,-2.0091;-2.3594,-.6178,1.1612;-1.0322,1.2103,2.0091;-3.211,.0078,0;-2.6604,2.2888,0;-2.7709,-1.1668,-2.0183;-2.7709,-1.1668,2.0183;-4.306,.0424,0;1.5204,-.0625,0;2.0334,-.9248,-1.1167;2.2001,1.3233,0;2.0334,-.9248,1.1167;3.0187,-.7465,0;1.542,-1.9034,-1.1911;2.2473,-.4548,-2.0823;3.6048,.6855,0;1.9485,1.9154,.8908;1.9485,1.9154,-.8908;1.542,-1.9034,1.1911;2.2473,-.4548,2.0823;4.2142,.8941,-.8897;4.2142,.8941,.8897; 1.9268319 0.4673486 0.4629687 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 279 279 279 279 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -540.933017804268 -540.933017804 1 0.0000 5.346795298479e+02 -2.967260639116e+03 1.033207182374e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719298210 LenY= 68719219369 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. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2602739556. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.44D-14 1.15D-09 XBig12= 2.74D+02 9.05D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.44D-14 1.15D-09 XBig12= 4.63D+01 7.89D-01. 84 vectors produced by pass 2 Test12= 2.44D-14 1.15D-09 XBig12= 1.38D+00 1.32D-01. 84 vectors produced by pass 3 Test12= 2.44D-14 1.15D-09 XBig12= 1.84D-02 1.91D-02. 84 vectors produced by pass 4 Test12= 2.44D-14 1.15D-09 XBig12= 1.34D-04 1.24D-03. 84 vectors produced by pass 5 Test12= 2.44D-14 1.15D-09 XBig12= 8.29D-07 8.09D-05. 82 vectors produced by pass 6 Test12= 2.44D-14 1.15D-09 XBig12= 4.33D-09 5.07D-06. 37 vectors produced by pass 7 Test12= 2.44D-14 1.15D-09 XBig12= 1.93D-11 5.79D-07. 4 vectors produced by pass 8 Test12= 2.44D-14 1.15D-09 XBig12= 9.46D-14 3.99D-08. 2 vectors produced by pass 9 Test12= 2.44D-14 1.15D-09 XBig12= 8.04D-16 7.11D-09. 1 vectors produced by pass 10 Test12= 2.44D-14 1.15D-09 XBig12= 2.68D-17 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 630 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.754 3.973 117.727 0.000 -0.000 120.190 223.331 3.495 151.230 0.000 0.000 145.586 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 C C C C C C H C H C H H H H C C C C C H H C H H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 13 13 1 1 13 1 1 1 1 1 1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 0.00002 0.00002 0.00016 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00002 -0.00000 -0.00008 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 0.00001 0.00001 0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00003 -0.00000 0.00000 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