Gaussian 16 GINC-EXP-7-01 YUMCAO Title Card Required ES64L-G16RevC.01 18-Mar-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 33 33 76 77 340 (5D, 7F) def2SVP 93 93 C1[X(C8H14N3O7P)] C1[X(C8H14N3O7P)] UM062X def2SVP FTS # opt=(ts,noeigen,modredundant,maxstep=15,recalc=30) freq def2svp em=gd3 m062x 281.075261 1 2 AuxInfo=1/0/N:1,6,30,3,14,12,13,32;4,17,8,10,21,19,24,26,29,23,28/E:;(7,8)/CRV:1.3,2.3,3.3,4.3,6.2;1.3,2.3,3.3,9.1,11.4/rA:33nC3HC3C3HC3HC3HCHN2NNHHC3HOHOHOOHOHP4O1C3HOH/rB:s1;s1;;s4;;s6;;s8;s4s8;s10;s1s6;s3s6;s3;s14;s14;s4;s17;s10;s19;s8;s21;s17;;s24;;s26;s23s24s26;s28;s13;s30;s30;s32;/rC:-.9622,1.2847,1.9805;-.8532,1.0743,3.0412;-.0149,1.8229,1.1579;-1.1569,-1.9183,1.1055;-1.6978,-1.9985,2.0515;-1.9472,1.2934,.0611;-2.6764,1.3392,-.746;-1.5438,-.8841,-1.1888;-.4974,-.7637,-1.4691;-2.0219,-1.8376,-.1255;-2.0733,-2.8516,-.5732;-2.1398,1.0018,1.2998;-.6511,1.8969,-.1141;1.2413,2.3355,1.3408;1.9285,1.9832,.6751;1.567,2.266,2.299;.1681,-1.965,1.1724;.7121,-2.0452,2.1157;-3.3567,-1.5019,.1825;-3.3418,-.7535,.803;-2.4191,-.6055,-2.1565;-3.3023,-.8659,-1.832;.9697,-1.9898,.04;3.1617,-1.7566,-1.0393;3.4843,-1.3581,-1.8602;2.7453,-.5461,1.1557;3.3892,-1.1929,1.4826;2.0907,-.8877,-.26;1.6056,.3325,-.9418;-.2252,2.3705,-1.2525;-.8723,2.2344,-2.1284;.897,2.9897,-1.3467;1.1168,3.2323,-2.2599; g16 Output=TS_3_5H_scan_ts_r.log nprocshared=32 mem=62GB # opt=(ts,noeigen,modredundant,maxstep=15,recalc=30) freq def2svp em=g 1/5=1,8=15,10=4,11=1,18=120,26=3,38=1,71=30/1,3 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=-55,124=31,140=1/1,2,3 4//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=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,8=15,10=4,11=1,18=20,26=3,71=30/3(3) 2/9=110/2 7/9=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=-55,124=31,140=1/1,2,3 4/5=5,16=3,69=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=1,13=1/2 7/10=1,25=1/1,2,3,16 1/5=1,8=15,11=1,18=20,26=3,71=30/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,44=-1/16 99/9=1/99 Title Card Required Add virtual bond connecting atoms H20 and N12 Dist= 4.13D+00. Add virtual bond connecting atoms O29 and H15 Dist= 4.41D+00. The following ModRedundant input section has been read: B 8 30 B B 6 8 B 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 R36 1 1 1 3 3 4 4 4 6 6 6 6 8 8 8 8 10 10 12 13 14 14 15 17 17 19 21 23 24 24 26 26 28 30 30 32 2 3 12 13 14 5 10 17 7 8 12 13 9 10 21 30 11 19 20 30 15 16 29 18 23 20 22 28 25 28 27 28 29 31 32 33 1.0868 1.3651 1.3892 1.4241 1.369 1.0926 1.5067 1.3275 1.0887 2.5429 1.287 1.4404 1.0899 1.5061 1.3343 3.5121 1.1096 1.4104 2.1846 1.3045 1.0196 1.0144 2.3331 1.0918 1.3877 0.9723 0.9763 1.6004 0.968 1.5841 0.9694 1.5967 1.4796 1.0975 1.2852 0.9701 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 13 5 5 10 7 7 7 8 8 12 6 6 6 6 9 9 9 10 10 21 4 4 4 8 8 11 1 1 6 3 3 6 3 3 15 14 4 4 18 10 12 8 17 25 27 23 23 23 24 24 26 15 8 8 8 13 13 31 30 1 1 1 3 3 3 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 13 13 13 14 14 14 15 17 17 17 19 20 21 23 24 26 28 28 28 28 28 28 29 30 30 30 30 30 30 32 3 12 12 13 14 14 10 17 17 8 12 13 12 13 13 9 10 21 30 10 21 30 21 30 30 8 11 19 11 19 19 6 20 20 6 30 30 15 16 16 29 18 23 23 20 19 22 28 28 28 24 26 29 26 29 29 28 13 31 32 31 32 32 33 126.4941 121.5862 111.9169 104.3992 134.7383 120.6459 115.2811 116.6108 128.0298 77.1694 128.52 119.6598 107.6299 98.991 110.2833 100.606 98.3217 94.2216 43.5288 123.8004 114.8466 62.1267 115.8482 135.9432 92.2711 115.3716 107.893 112.1905 107.9618 107.693 105.1763 107.3699 137.8452 92.607 105.755 130.729 123.5082 113.6973 113.2764 112.1288 127.1325 122.9181 122.4154 114.5762 107.9376 140.5387 107.2567 123.044 114.6274 115.3727 100.8403 105.5653 115.1281 106.0409 116.5742 111.5025 102.6375 61.6528 71.2275 140.8677 117.3205 121.6031 121.0685 112.7916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 12 12 2 2 3 3 1 1 14 14 1 1 13 13 5 5 5 17 17 17 5 5 10 10 7 7 7 7 12 12 12 12 13 13 13 13 7 7 8 8 13 13 7 7 8 8 12 12 6 6 6 9 9 9 21 21 21 30 30 30 6 9 10 30 6 6 6 9 9 9 10 10 10 21 21 21 4 8 11 1 6 3 3 3 6 6 6 3 16 14 4 18 10 17 17 17 25 25 25 27 27 27 23 24 26 8 13 31 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 12 12 13 13 13 13 13 13 14 14 15 17 17 19 23 23 23 24 24 24 26 26 26 28 28 28 30 30 30 3 3 3 3 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 10 10 17 17 17 17 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 10 10 10 21 21 21 21 30 30 30 30 30 30 30 30 30 30 30 30 19 19 19 20 20 30 30 30 30 30 30 15 15 29 23 23 20 28 28 28 28 28 28 28 28 28 29 29 29 32 32 32 13 14 13 14 6 20 6 20 6 30 6 30 15 16 15 16 8 11 19 8 11 19 18 23 18 23 9 10 21 30 9 10 21 30 9 10 21 30 1 20 1 20 1 20 3 30 3 30 3 30 4 11 19 4 11 19 4 11 19 4 11 19 22 22 22 22 13 31 32 13 31 32 13 31 32 13 31 32 20 20 20 19 19 8 31 32 8 31 32 29 29 28 28 28 12 24 26 29 23 26 29 23 24 29 15 15 15 33 33 33 -179.7882 -5.3582 0.827 175.257 -176.8117 -62.1956 2.6078 117.2238 -3.5666 177.4407 -178.9701 2.0372 132.8118 3.2703 -53.4618 176.9967 140.6527 -98.5664 16.8247 -42.7038 78.0771 -166.5318 -2.0105 174.346 -178.6158 -2.2593 120.6509 -112.5233 4.3888 93.2422 -112.6341 14.1916 131.1037 -140.0428 2.1092 128.935 -114.1529 -25.2995 -170.4973 47.1482 102.0737 -40.2808 -4.9204 -147.2748 172.5008 -8.4147 -107.2074 71.8772 5.4602 -175.4553 -68.571 170.6855 57.5889 40.199 -80.5445 166.3589 -167.4026 71.8539 -41.2428 -43.0697 -163.8132 83.0902 -83.9543 172.3031 17.4084 -127.515 31.9784 -105.2595 138.2603 -117.2343 105.5279 -10.9523 -6.231 -143.4688 100.0509 125.7178 -11.52 -128.0002 46.592 -81.4225 163.6216 -77.8325 41.8757 128.2792 174.6275 -6.381 -50.558 -4.2098 174.7817 -5.1543 124.963 -95.3809 121.8274 -61.5355 31.1375 148.1404 37.9345 -85.4956 132.0186 -118.1449 6.6234 78.5734 -27.8798 -155.7279 114.1447 -128.0234 -6.0763 93.2847 175.9818 -5.0643 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 359 A 340 A 585 359 1860.7594056863 33 1.00e+00 60 F Berny optimization. saddle point Step number 3 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00561 0.00057 0.00074 0.00181 0.00211 0.00254 0.00296 0.00347 0.00495 0.00522 0.00680 0.00766 0.00894 0.00955 0.01123 0.01216 0.01335 0.01407 0.01526 0.01549 0.01747 0.01826 0.01996 0.02203 0.02383 0.02636 0.02827 0.03083 0.03161 0.03504 0.03627 0.03865 0.04064 0.04526 0.05929 0.06260 0.07045 0.07497 0.07929 0.08246 0.08433 0.08504 0.09211 0.09954 0.10524 0.10737 0.10989 0.11816 0.12343 0.12669 0.13370 0.14374 0.15915 0.16207 0.16382 0.17550 0.18300 0.18439 0.18690 0.21173 0.23141 0.24064 0.27603 0.29692 0.31578 0.33211 0.34101 0.35744 0.35975 0.36585 0.37072 0.37372 0.37475 0.38103 0.38228 0.40435 0.41710 0.43153 0.45228 0.45433 0.45643 0.47139 0.47438 0.50711 0.51541 0.52502 0.53114 0.53798 0.55118 0.58229 0.65424 0.66029 0.67972 1.158578749e-09 -6.42776127e-08 Linear search 1 2 0.00039932 0.00000010 0.00000009 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.05354 2.57647 2.63242 2.69539 2.58601 2.06502 2.84797 2.50848 2.05725 4.86007 2.42510 2.71956 2.05936 2.84620 2.52936 6.62107 2.09663 2.66705 4.15153 2.46371 1.92661 1.91687 4.41781 2.06329 2.62268 1.83645 1.84452 3.02261 1.82907 2.99403 1.83199 3.01747 2.79630 2.07497 2.42428 1.83384 2.20993 2.12124 1.95199 1.82114 2.35496 2.10350 2.01034 2.03312 2.23844 1.31939 2.24612 2.09064 1.88349 1.72355 1.92621 1.79728 1.70981 1.62223 0.76058 2.15655 2.00173 1.12389 2.02150 2.37272 1.58992 2.01118 1.88303 1.95396 1.89058 1.88145 1.83463 1.87479 2.41074 1.60882 1.84654 2.28303 2.15312 1.98407 1.97787 1.95790 2.21771 2.14456 2.13786 1.99902 1.88464 2.45861 1.87038 2.15074 2.00015 2.01293 1.76116 1.84285 2.01186 1.85014 2.03226 1.94519 1.79126 1.09755 1.21814 2.46507 2.04589 2.12392 2.11321 1.97028 -3.14028 -0.09349 0.00948 3.05627 -3.08834 -1.09548 0.04556 2.03842 -0.05471 3.12045 -3.11842 0.05673 2.30997 0.04732 -0.93829 3.08225 2.47340 -1.69531 0.31509 -0.72489 1.38959 -2.88320 -0.03376 3.04089 -3.11803 -0.04338 2.11536 -1.94716 0.08774 1.63221 -1.95939 0.26127 2.29618 -2.44254 0.04462 2.26529 -1.98299 -0.43852 -3.00379 0.79306 1.78469 -0.70164 -0.08093 -2.56727 3.03253 -0.13948 -1.88314 1.22803 0.08735 -3.08466 -1.20206 2.97075 0.99406 0.74228 -1.36810 2.93840 -2.89857 1.27424 -0.70245 -0.76831 -2.87868 1.42781 -1.45352 2.98429 0.29730 -2.21394 0.54737 -1.85067 2.42807 -2.06831 1.81684 -0.18760 -0.10090 -2.49893 1.77980 2.17269 -0.22535 -2.22980 0.79848 -1.43108 2.83824 -1.37643 0.70784 2.22775 3.02347 -0.13740 -0.87517 -0.07945 3.04287 -0.08117 2.19149 -1.66208 2.12638 -1.07700 0.57331 2.57461 0.65128 -1.50374 2.29023 -2.07528 0.09903 1.36505 -0.49411 -2.72147 2.00934 -2.21553 -0.09056 1.58413 3.06821 -0.09340 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -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 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0.00111 -0.00000 -0.00002 -0.00178 -0.00003 0.00001 0.00000 -0.00013 -0.00000 0.00002 0.00003 -0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00003 -0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00006 -0.00001 0.00007 0.00003 -0.00003 0.00005 -0.00017 0.00028 -0.00004 0.00047 -0.00014 0.00002 -0.00018 0.00001 -0.00009 0.00044 -0.00009 -0.00040 0.00032 0.00010 -0.00004 -0.00001 -0.00008 0.00002 0.00000 0.00002 -0.00007 0.00024 0.00004 -0.00001 -0.00003 -0.00006 -0.00004 -0.00006 0.00004 -0.00002 0.00003 -0.00001 0.00001 0.00046 0.00000 -0.00001 -0.00003 0.00000 -0.00006 -0.00002 0.00011 0.00007 -0.00001 -0.00008 -0.00043 -0.00010 0.00009 0.00010 -0.00000 -0.00003 0.00003 0.00001 0.00000 0.00007 0.00007 0.00014 0.00002 0.00040 -0.00004 0.00034 -0.00007 -0.00010 -0.00013 -0.00015 -0.00008 0.00010 -0.00001 0.00017 0.00044 0.00037 0.00034 0.00040 0.00033 0.00030 0.00004 0.00006 0.00008 0.00010 -0.00047 -0.00035 -0.00046 -0.00004 -0.00048 -0.00037 -0.00048 -0.00006 -0.00046 -0.00035 -0.00045 -0.00003 0.00011 0.00005 0.00022 0.00015 -0.00001 -0.00008 -0.00007 -0.00005 0.00012 0.00014 0.00005 0.00007 -0.00020 -0.00014 -0.00012 0.00029 0.00034 0.00037 -0.00013 -0.00008 -0.00006 -0.00017 -0.00012 -0.00009 0.00006 -0.00046 -0.00010 0.00022 0.00005 0.00003 -0.00014 -0.00061 -0.00062 -0.00080 -0.00016 -0.00017 -0.00035 -0.00024 -0.00026 -0.00043 0.00051 0.00037 0.00045 0.00006 0.00035 0.00011 0.00012 0.00002 0.00008 0.00009 -0.00000 0.00046 0.00029 -0.00047 -0.00011 -0.00010 -0.00054 -0.00018 -0.00022 -0.00017 0.00096 0.00094 0.00087 -0.00006 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00025 0.00008 -0.00002 2.05354 2.57646 2.63239 2.69537 2.58601 2.06502 2.84796 2.50848 2.05725 4.86028 2.42514 2.71951 2.05938 2.84626 2.52937 6.62218 2.09663 2.66704 4.14975 2.46368 1.92662 1.91687 4.41767 2.06328 2.62269 1.83648 1.84452 3.02258 1.82907 2.99404 1.83199 3.01750 2.79629 2.07497 2.42426 1.83384 2.20994 2.12124 1.95198 1.82113 2.35497 2.10351 2.01028 2.03311 2.23851 1.31942 2.24609 2.09069 1.88332 1.72383 1.92617 1.79775 1.70967 1.62225 0.76040 2.15655 2.00164 1.12434 2.02141 2.37232 1.59023 2.01128 1.88299 1.95395 1.89049 1.88147 1.83464 1.87481 2.41068 1.60906 1.84658 2.28302 2.15309 1.98401 1.97783 1.95784 2.21775 2.14454 2.13789 1.99901 1.88466 2.45908 1.87039 2.15073 2.00012 2.01294 1.76110 1.84283 2.01197 1.85021 2.03224 1.94511 1.79082 1.09744 1.21823 2.46517 2.04589 2.12389 2.11324 1.97029 -3.14028 -0.09342 0.00955 3.05641 -3.08831 -1.09507 0.04552 2.03876 -0.05478 3.12035 -3.11855 0.05658 2.30989 0.04741 -0.93829 3.08242 2.47384 -1.69494 0.31543 -0.72449 1.38992 -2.88290 -0.03372 3.04095 -3.11795 -0.04328 2.11489 -1.94752 0.08728 1.63217 -1.95987 0.26090 2.29570 -2.44260 0.04416 2.26494 -1.98344 -0.43856 -3.00367 0.79311 1.78491 -0.70149 -0.08094 -2.56734 3.03246 -0.13953 -1.88302 1.22817 0.08740 -3.08459 -1.20226 2.97060 0.99394 0.74257 -1.36775 2.93877 -2.89870 1.27416 -0.70250 -0.76847 -2.87880 1.42772 -1.45346 2.98383 0.29720 -2.21372 0.54741 -1.85063 2.42793 -2.06892 1.81622 -0.18840 -0.10106 -2.49911 1.77946 2.17244 -0.22561 -2.23023 0.79898 -1.43071 2.83869 -1.37637 0.70819 2.22785 3.02359 -0.13737 -0.87510 -0.07935 3.04286 -0.08071 2.19178 -1.66255 2.12627 -1.07710 0.57277 2.57444 0.65106 -1.50391 2.29119 -2.07434 0.09991 1.36499 -0.49412 -2.72145 2.00936 -2.21551 -0.09053 1.58438 3.06829 -0.09342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001703 0.000399 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.155955e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 3 3 4 4 4 6 6 6 6 8 8 8 8 10 10 12 13 14 14 15 17 17 19 21 23 24 24 26 26 28 30 30 32 2 3 12 13 14 5 10 17 7 8 12 13 9 10 21 30 11 19 20 30 15 16 29 18 23 20 22 28 25 28 27 28 29 31 32 33 1.0867 1.3634 1.393 1.4263 1.3685 1.0928 1.5071 1.3274 1.0886 2.5718 1.2833 1.4391 1.0898 1.5061 1.3385 3.5037 1.1095 1.4113 2.1969 1.3037 1.0195 1.0144 2.3378 1.0918 1.3879 0.9718 0.9761 1.5995 0.9679 1.5844 0.9694 1.5968 1.4797 1.098 1.2829 0.9704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 13 5 5 10 7 7 7 8 8 12 6 6 6 6 9 9 9 10 10 21 4 4 4 8 8 11 1 1 6 3 3 6 3 3 15 14 4 4 18 10 12 8 17 25 27 23 23 23 24 24 26 15 8 8 8 13 13 31 30 1 1 1 3 3 3 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 13 13 13 14 14 14 15 17 17 17 19 20 21 23 24 26 28 28 28 28 28 28 29 30 30 30 30 30 30 32 3 12 12 13 14 14 10 17 17 8 12 13 12 13 13 9 10 21 30 10 21 30 21 30 30 8 11 19 11 19 19 6 20 20 6 30 30 15 16 16 29 18 23 23 20 19 22 28 28 28 24 26 29 26 29 29 28 13 31 32 31 32 32 33 126.6196 121.5382 111.8406 104.3438 134.9295 120.5217 115.1842 116.4893 128.2534 75.5957 128.6934 119.7851 107.9158 98.7522 110.3637 102.9764 97.965 92.9469 43.578 123.561 114.6906 64.3943 115.8235 135.9467 91.0955 115.2322 107.8898 111.9538 108.322 107.7991 105.1168 107.4178 138.1254 92.1785 105.7991 130.808 123.3647 113.679 113.3237 112.1792 127.0651 122.874 122.4903 114.5357 107.9821 140.8682 107.1651 123.2286 114.5999 115.3326 100.907 105.5877 115.2709 106.0053 116.4399 111.4511 102.6315 62.8847 69.7944 141.2383 117.2209 121.6918 121.0779 112.8887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 12 12 2 2 3 3 1 1 14 14 1 1 13 13 5 5 5 17 17 17 5 5 10 10 7 7 7 7 12 12 12 12 13 13 13 13 7 7 8 8 13 13 7 7 8 8 12 12 6 6 6 9 9 9 21 21 21 30 30 30 6 9 10 30 6 6 6 9 9 9 10 10 10 21 21 21 4 8 11 1 6 3 3 3 6 6 6 3 16 14 4 18 10 17 17 17 25 25 25 27 27 27 23 24 26 8 13 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 12 12 13 13 13 13 13 13 14 14 15 17 17 19 23 23 23 24 24 24 26 26 26 28 28 28 30 30 3 3 3 3 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 10 10 17 17 17 17 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 10 10 10 21 21 21 21 30 30 30 30 30 30 30 30 30 30 30 30 19 19 19 20 20 30 30 30 30 30 30 15 15 29 23 23 20 28 28 28 28 28 28 28 28 28 29 29 29 32 32 13 14 13 14 6 20 6 20 6 30 6 30 15 16 15 16 8 11 19 8 11 19 18 23 18 23 9 10 21 30 9 10 21 30 9 10 21 30 1 20 1 20 1 20 3 30 3 30 3 30 4 11 19 4 11 19 4 11 19 4 11 19 22 22 22 22 13 31 32 13 31 32 13 31 32 13 31 32 20 20 20 19 19 8 31 32 8 31 32 29 29 28 28 28 12 24 26 29 23 26 29 23 24 29 15 15 15 33 33 -179.925 -5.3568 0.5433 175.1114 -176.9487 -62.7662 2.6103 116.7929 -3.1345 178.7886 -178.6725 3.2506 132.3516 2.7111 -53.7598 176.5996 141.7156 -97.134 18.0532 -41.5329 79.6176 -165.1952 -1.9345 174.2302 -178.65 -2.4852 121.2012 -111.5642 5.0274 93.5188 -112.2647 14.9699 131.5615 -139.9471 2.5568 129.7914 -113.617 -25.1256 -172.1044 45.4393 102.2552 -40.2011 -4.6372 -147.0935 173.7513 -7.9915 -107.896 70.3612 5.0046 -176.7382 -68.8732 170.2112 56.9554 42.5295 -78.3861 168.3581 -166.0759 73.0085 -40.2473 -44.0208 -164.9364 81.8078 -83.2805 170.9874 17.0343 -126.8496 31.3619 -106.0354 139.1182 -118.5052 104.0975 -10.7489 -5.781 -143.1783 101.9753 124.4858 -12.9115 -127.7579 45.7493 -81.9946 162.6191 -78.8635 40.5561 127.6405 173.2321 -7.8724 -50.1437 -4.5521 174.3434 -4.6508 125.5633 -95.23 121.8328 -61.7077 32.848 147.5144 37.3157 -86.1577 131.2206 -118.9045 5.6742 78.2118 -28.3103 -155.9286 115.1267 -126.9406 -5.1886 90.764 175.7956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.075261 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0.4238253 0.3472614 0.2693248 0.7804 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=3397586670. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 96 vectors produced by pass 0 Test12= 4.03D-14 1.00D-09 XBig12= 2.22D-01 1.21D-01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 4.03D-14 1.00D-09 XBig12= 5.20D-02 5.36D-02. 96 vectors produced by pass 2 Test12= 4.03D-14 1.00D-09 XBig12= 2.20D-03 8.47D-03. 96 vectors produced by pass 3 Test12= 4.03D-14 1.00D-09 XBig12= 3.88D-05 7.58D-04. 96 vectors produced by pass 4 Test12= 4.03D-14 1.00D-09 XBig12= 3.44D-07 5.84D-05. 96 vectors produced by pass 5 Test12= 4.03D-14 1.00D-09 XBig12= 2.46D-09 3.74D-06. 96 vectors produced by pass 6 Test12= 4.03D-14 1.00D-09 XBig12= 1.73D-11 2.57D-07. 58 vectors produced by pass 7 Test12= 4.03D-14 1.00D-09 XBig12= 1.16D-13 2.48D-08. 1 vectors produced by pass 8 Test12= 4.03D-14 1.00D-09 XBig12= 6.61D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 731 with 102 vectors. 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-7.838 16.058 -2.933 -2.797 5.73 -2.742 -2.615 5.356 3 C 13 0.8149 0.5561 0.1635 -0.5424 0.6321 0.5534 0.2044 -0.5396 0.8167 -0.0097 -0.0065 0.0162 -1.302 -0.872 2.174 -0.465 -0.311 0.776 -0.434 -0.291 0.725 4 C 13 0.9854 0.1342 0.1044 -0.1675 0.8706 0.4626 -0.0288 -0.4733 0.8804 -0.0034 -0.0019 0.0052 -1.797 -1.001 2.798 -0.641 -0.357 0.998 -0.599 -0.334 0.933 5 H 1 -0.3048 0.9276 0.2158 0.9113 0.2182 0.3492 -0.2768 -0.3031 0.9119 -0.1035 0.0442 0.0593 -13.895 5.937 7.957 -4.958 2.119 2.839 -4.635 1.981 2.654 6 C 13 0.6836 0.1033 0.7225 -0.602 -0.48 0.6381 -0.4127 0.8712 0.2659 -0.013 -0.0016 0.0146 -6.932 -0.858 7.791 -2.474 -0.306 2.78 -2.312 -0.286 2.599 7 H 1 0.5516 -0.3704 0.7474 0.8249 0.3749 -0.4231 -0.1234 0.8499 0.5123 -0.3663 -0.3651 0.7314 -49.156 -48.992 98.148 -17.54 -17.482 35.022 -16.397 -16.342 32.739 8 C 13 0.3011 -0.4537 0.8387 0.0609 0.8869 0.4579 0.9516 0.0868 -0.2947 -0.0482 -0.004 0.0523 -25.741 -2.147 27.888 -9.185 -0.766 9.951 -8.586 -0.716 9.303 9 H 1 -0.5092 0.7108 0.4852 0.6752 -0.0196 0.7374 0.5337 0.7031 -0.4699 -0.0128 -0.0086 0.0214 -1.718 -1.158 2.877 -0.613 -0.413 1.027 -0.573 -0.386 0.96 10 C 13 0.9004 -0.1 0.4233 -0.3425 0.4369 0.8318 0.2681 0.8939 -0.3591 -0.0086 -0.0032 0.0118 -4.604 -1.717 6.321 -1.643 -0.613 2.256 -1.536 -0.573 2.109 11 H 1 -0.1306 -0.309 0.9421 0.9225 0.3104 0.2297 -0.3634 0.899 0.2445 -0.184 -0.1814 0.3654 -7.097 -6.997 14.094 -2.532 -2.497 5.029 -2.367 -2.334 4.701 12 N 14 -0.4666 0.8642 0.1882 0.3316 -0.0263 0.943 0.82 0.5024 -0.2743 -0.0756 0.0336 0.0419 -2.915 1.297 1.618 -1.04 0.463 0.577 -0.972 0.433 0.54 13 N 14 0.9131 0.0596 -0.4034 0.3972 0.0943 0.9129 -0.0925 0.9938 -0.0625 -0.0454 -0.0394 0.0848 -1.752 -1.518 3.27 -0.625 -0.542 1.167 -0.584 -0.507 1.091 14 N 14 -0.2192 0.9364 -0.274 0.5988 0.3508 0.72 0.7703 -0.0063 -0.6376 -0.0035 -0.0015 0.005 -1.862 -0.801 2.663 -0.664 -0.286 0.95 -0.621 -0.267 0.888 15 H 1 0.9004 -0.1178 -0.4187 0.1128 0.9929 -0.0369 0.4201 -0.014 0.9074 -0.0048 -0.0016 0.0065 -2.585 -0.863 3.448 -0.922 -0.308 1.23 -0.862 -0.288 1.15 16 H 1 0.0983 0.9676 0.2326 0.7928 0.0652 -0.606 0.6015 -0.244 0.7607 -0.008 -2.0E-4 0.0081 -1.069 -0.022 1.092 -0.382 -0.008 0.389 -0.357 -0.007 0.364 17 C 13 -0.6679 0.3042 0.6793 0.5184 0.845 0.1313 0.534 -0.4399 0.7221 -0.0014 -0.0012 0.0026 -0.772 -0.63 1.402 -0.276 -0.225 0.5 -0.258 -0.21 0.468 18 H 1 0.1779 -0.6917 0.6999 0.4357 0.6932 0.5742 0.8823 -0.2028 -0.4247 -0.0225 -0.014 0.0365 1.631 1.012 -2.643 0.582 0.361 -0.943 0.544 0.337 -0.882 19 O 17 -0.5505 0.6695 -0.4987 0.3661 0.7304 0.5766 0.7503 0.1348 -0.6472 -0.0074 -0.0013 0.0087 -3.931 -0.691 4.622 -1.403 -0.247 1.649 -1.311 -0.231 1.542 20 H 1 0.5206 -0.4129 0.7473 0.8498 0.3348 -0.4071 -0.0822 0.847 0.5252 -0.3692 -0.3111 0.6803 26.712 22.512 -49.223 9.531 8.033 -17.564 8.91 7.509 -16.419 21 O 17 -0.2662 0.6925 -0.6705 -0.1126 0.6685 0.7351 0.9573 0.2712 -0.1 -0.02 -0.0129 0.0329 -10.679 -6.873 17.552 -3.81 -2.453 6.263 -3.562 -2.293 5.855 22 H 1 -0.4813 -0.3708 0.7943 -0.2969 0.9215 0.2502 0.8247 0.1154 0.5536 -0.0049 0.0014 0.0035 0.358 -0.102 -0.256 0.128 -0.037 -0.091 0.119 -0.034 -0.085 23 O 17 -0.0936 -0.5094 0.8554 0.2346 0.8237 0.5162 0.9676 -0.249 -0.0424 -0.0011 -8.0E-4 0.0019 0.081 0.059 -0.14 0.029 0.021 -0.05 0.027 0.02 -0.047 24 O 17 0.0905 -0.3767 0.9219 0.256 0.9034 0.344 0.9624 -0.2049 -0.1782 -9.0E-4 -7.0E-4 0.0017 -0.498 -0.389 0.887 -0.178 -0.139 0.317 -0.166 -0.13 0.296 25 H 1 -0.5061 0.0401 0.8615 0.1827 0.9812 0.0617 0.8429 -0.1886 0.5039 -0.0017 -3.0E-4 0.002 0.12 0.023 -0.143 0.043 0.008 -0.051 0.04 0.008 -0.048 26 O 17 -0.456 -0.1755 0.8725 0.1496 0.9513 0.2695 0.8773 -0.2534 0.4076 -9.0E-4 -6.0E-4 0.0014 -0.46 -0.312 0.772 -0.164 -0.111 0.275 -0.153 -0.104 0.257 27 H 1 -0.233 -0.092 0.9681 0.1271 0.9841 0.1241 0.9641 -0.152 0.2176 -0.0023 -0.0011 0.0034 -0.497 -0.233 0.73 -0.177 -0.083 0.26 -0.166 -0.078 0.243 28 P 31 0.8704 0.4646 -0.1628 0.0641 0.2209 0.9732 -0.4881 0.8575 -0.1625 -0.0038 0.0015 0.0022 0.273 -0.111 -0.162 0.098 -0.04 -0.058 0.091 -0.037 -0.054 29 O 17 -0.0746 -0.2532 0.9645 0.9002 0.3991 0.1744 -0.4291 0.8813 0.1982 -0.0686 -0.065 0.1336 -9.209 -8.725 17.934 -3.286 -3.113 6.399 -3.072 -2.91 5.982 30 C 13 0.8106 -0.0248 -0.585 -0.074 0.9867 -0.1444 0.5809 0.1604 0.798 -0.0087 0.0017 0.007 -4.638 0.906 3.732 -1.655 0.323 1.332 -1.547 0.302 1.245 31 H 1 0.8872 0.4028 0.2248 -0.1184 -0.2721 0.955 -0.4459 0.8739 0.1937 -0.0822 -0.0716 0.1539 5.951 5.184 -11.136 2.124 1.85 -3.973 1.985 1.729 -3.714 32 O 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 6 1 6 6 1 6 1 6 1 6 1 7 7 7 1 1 6 1 8 1 8 1 8 8 1 8 1 15 8 6 1 8 1 0.000207606 -0.000027888 0.000064212 -0.000002997 -0.000018246 0.000001404 0.000139204 0.000022922 0.000112229 0.000293410 -0.000017927 0.000007301 -0.000025781 0.000038972 -0.000004301 0.000756795 -0.001256151 -0.000885212 -0.000124852 0.000029848 0.000007099 -0.000060158 0.001275068 0.000906878 0.000156457 -0.000018471 -0.000025912 -0.000307785 -0.000007071 0.000019290 0.000012812 0.000029948 0.000001625 -0.000315081 0.000169633 -0.000088652 -0.000358720 -0.000036949 0.000126261 0.000068611 -0.000131430 0.000020813 -0.000129346 0.000080703 0.000002812 -0.000030451 0.000084877 -0.000012083 -0.000115464 0.000028072 -0.000015815 -0.000012375 -0.000036240 0.000030902 -0.000118115 -0.000207251 0.000046582 0.000165451 -0.000049395 -0.000060056 -0.000024175 0.000047557 -0.000125539 -0.000142586 0.000030580 0.000042395 0.000004433 -0.000010397 -0.000034470 0.000136747 -0.000055468 -0.000091952 -0.000061378 -0.000001255 0.000000029 -0.000087926 0.000063064 -0.000010310 -0.000006412 -0.000033238 -0.000028405 -0.000223474 0.000016123 0.000126864 0.000140279 -0.000045405 -0.000059899 0.000198297 0.000169616 0.000012902 0.000039641 -0.000057990 -0.000031242 -0.000194579 -0.000090836 -0.000037071 0.000021914 0.000014626 -0.000018680 0.001275068 0.000255130 0.7744 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -1343.93028687 0.7740 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 197.959 32.874 174.685 -5.193 -3.198 187.480 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C H C C H C H C H C H N N N H H C H O H O H O O H O H P O C H O H 13 1 13 13 1 13 1 13 1 13 1 14 14 14 1 1 13 1 17 1 17 1 17 17 1 17 1 31 17 13 1 17 1 -0.02065 0.00095 0.01675 0.00754 -0.00023 -0.03246 0.00499 0.18960 -0.00791 -0.02691 0.01460 0.04215 0.00248 0.01292 0.00168 -0.00044 -0.00196 0.00013 0.01667 -0.00010 0.05353 -0.00202 0.00335 -0.00002 0.00000 0.00023 0.00001 0.00085 -0.00039 0.01890 -0.00120 0.01126 -0.00027 -23.20997 4.22647 18.83530 8.47779 -1.04105 -36.49151 22.31582 213.14275 -35.37551 -30.25465 65.24785 13.61949 0.80245 4.17506 7.50414 -1.98383 -2.20352 0.58920 -10.10465 -0.42878 -32.44695 -9.04592 -2.03180 0.01028 0.00971 -0.14029 0.02492 1.54090 0.23803 21.25244 -5.37156 -6.82356 -1.20607 -8.28189 1.50811 6.72090 3.02509 -0.37147 -13.02108 7.96284 76.05463 -12.62286 -10.79561 23.28206 4.85977 0.28633 1.48976 2.67766 -0.70788 -0.78627 0.21024 -3.60559 -0.15300 -11.57788 -3.22781 -0.72500 0.00367 0.00347 -0.05006 0.00889 0.54983 0.08493 7.58340 -1.91671 -2.43482 -0.43035 -7.74201 1.40980 6.28278 2.82789 -0.34726 -12.17226 7.44376 71.09677 -11.80000 -10.09186 21.76434 4.54297 0.26767 1.39265 2.50311 -0.66173 -0.73502 0.19654 -3.37055 -0.14302 -10.82314 -3.01740 -0.67773 0.00343 0.00324 -0.04680 0.00831 0.51399 0.07940 7.08905 -1.79176 -2.27609 -0.40230 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.026685 0.003296 -0.037273 -0.008547 -0.003449 0.028553 -0.004441 -0.381570 0.045328 -0.000421 -0.006638 -0.100727 0.011101 -0.036329 0.002030 -0.002258 0.003195 -0.000181 0.024824 0.002579 -0.335566 0.030410 0.001555 0.001840 0.001551 0.001091 0.000948 0.003229 -0.001582 -0.023760 -0.003268 -0.027953 -0.002548 -0.058566 -0.001386 0.076342 -0.000555 -0.000512 -0.074824 0.011215 0.456662 -0.014739 0.003553 0.008974 0.232367 -0.033597 0.069694 -0.002751 -0.001413 -0.007914 -0.000554 -0.015822 -0.004348 0.397568 -0.014576 0.000690 -0.000781 -0.000708 -0.000371 -0.000512 -0.001189 0.000841 0.072727 0.002851 0.078932 -0.001017 0.031881 -0.001910 -0.039068 0.009101 0.003962 0.046272 -0.006774 -0.075092 -0.030589 -0.003132 -0.002336 -0.131640 0.022496 -0.033366 0.000721 0.003670 0.004720 0.000736 -0.009002 0.001769 -0.062002 -0.015834 -0.002245 -0.001058 -0.000844 -0.000721 -0.000436 -0.002040 0.000741 -0.048967 0.000417 -0.050979 0.003566 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.039212 0.002302 -0.039180 -0.004213 0.000023 0.038724 -0.007647 -0.071127 0.008300 0.013738 0.004635 -0.152083 0.038659 -0.008789 0.000561 0.000440 -0.002067 -0.000879 -0.009319 0.002766 -0.017363 0.011988 -0.001093 -0.000657 -0.000456 -0.000268 -0.000443 -0.000623 -0.001946 -0.056559 0.001532 -0.070239 0.001441 0.010630 0.000468 -0.011353 0.003862 -0.000454 0.004783 -0.007070 -0.044177 -0.029549 -0.007125 -0.003769 -0.041175 0.005715 0.002729 -0.002666 0.003797 0.003810 0.001636 -0.019431 -0.006991 -0.042842 -0.006190 0.002983 -0.000065 -0.000424 0.001626 0.000866 0.001324 0.000575 -0.011052 0.005553 -0.014952 -0.003259 -0.020000 0.002013 0.040400 -0.011252 -0.003078 -0.028493 0.003281 0.514298 0.017425 -0.011841 -0.004723 0.107378 -0.012216 -0.007090 0.000660 -0.000068 -0.003657 -0.001317 0.008847 0.001027 0.481077 0.002276 0.001832 0.000144 0.000147 -0.000239 -0.000160 -0.000000 0.000136 0.024411 -0.000541 0.025928 -0.003003 PT14636.800S 2025-03-18T17:28:53.000 -78.34730 -19.89022 -19.81018 -19.80928 -19.80734 -19.78964 -19.74730 -19.74276 -15.01095 -14.90128 -14.90047 -10.88916 -10.77517 -10.77499 -10.74409 -10.73524 -10.73486 -10.71201 -10.68197 -7.14095 -5.26214 -5.26151 -5.26051 -1.42224 -1.36220 -1.30703 -1.29732 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2.16805 2.17097 2.20162 2.22457 2.23762 2.26126 2.29370 2.30892 2.32486 2.33266 2.36363 2.38880 2.45653 2.47598 2.49069 2.51935 2.53056 2.55301 2.55984 2.57320 2.57593 2.60094 2.60612 2.62698 2.65362 2.67219 2.68667 2.69899 2.71035 2.71539 2.73910 2.75094 2.77483 2.78983 2.80645 2.81034 2.81987 2.83117 2.84022 2.86623 2.88007 2.89688 2.90572 2.90916 2.91820 2.92775 2.94357 2.96936 2.98877 3.01018 3.02452 3.07371 3.11403 3.12122 3.16351 3.18170 3.18579 3.20285 3.24392 3.29183 3.31457 3.32217 3.34545 3.35346 3.40308 3.41371 3.56665 3.57407 3.66727 3.67617 3.70581 -78.34730 -19.88955 -19.81018 -19.80925 -19.80734 -19.78590 -19.74715 -19.74280 -15.01129 -14.90078 -14.89855 -10.88864 -10.77591 -10.77448 -10.74414 -10.73538 -10.72968 -10.71267 -10.68187 -7.14095 -5.26214 -5.26151 -5.26051 -1.42037 -1.36222 -1.29880 -1.29542 -1.29369 -1.28357 -1.24525 -1.21807 -1.16716 -1.14430 -1.00782 -0.98747 -0.95377 -0.92570 -0.88336 -0.87319 -0.84793 -0.82879 -0.81161 -0.79987 -0.78789 -0.78384 -0.74652 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2.60808 2.62839 2.65390 2.67631 2.69108 2.70111 2.71509 2.72194 2.74226 2.75286 2.77616 2.79105 2.80832 2.81811 2.82116 2.83304 2.84082 2.87522 2.88082 2.90240 2.90834 2.91511 2.91930 2.92859 2.94715 2.97071 2.98894 3.01520 3.02614 3.07536 3.11425 3.12335 3.16557 3.18538 3.20036 3.20357 3.24364 3.29617 3.31506 3.32539 3.34888 3.35543 3.40780 3.41531 3.56667 3.57408 3.66958 3.68007 3.70618 2-A. -0.3601 0.9113 0.1999 -0.2745 -0.3082 0.9109 0.8916 0.2731 0.3611 -0.0784 0.0354 0.043 -10.527 4.757 5.77 -3.756 1.697 2.059 -3.511 1.587 1.925 1 C 13 -0.1837 0.7118 -0.6779 -0.4216 0.5659 0.7085 0.888 0.416 0.1961 -0.0039 -6.0E-4 0.0045 -2.079 -0.31 2.389 -0.742 -0.11 0.852 -0.694 -0.103 0.797 2 H 1 -0.2971 -0.3678 0.8812 0.912 0.1639 0.3759 -0.2827 0.9153 0.2867 -0.0521 -0.049 0.1011 -6.992 -6.575 13.566 -2.495 -2.346 4.841 -2.332 -2.193 4.525 3 C 13 0.8593 0.498 0.1168 -0.4676 0.6723 0.5739 0.2072 -0.5477 0.8106 -0.0105 -0.0072 0.0177 -1.404 -0.97 2.374 -0.501 -0.346 0.847 -0.468 -0.324 0.792 4 C 13 0.9905 0.0951 0.0996 -0.1298 0.8867 0.4438 -0.0461 -0.4525 0.8906 -0.0035 -0.0021 0.0055 -1.863 -1.097 2.961 -0.665 -0.392 1.056 -0.622 -0.366 0.988 5 H 1 -0.3033 0.9316 0.2002 0.9164 0.2276 0.3292 -0.2611 -0.2833 0.9228 -0.0936 0.0399 0.0537 -12.554 5.353 7.202 -4.48 1.91 2.57 -4.188 1.785 2.402 6 C 13 0.6911 0.1214 0.7125 -0.5897 -0.4754 0.6529 -0.4179 0.8714 0.257 -0.0131 -0.0028 0.0158 -6.975 -1.482 8.457 -2.489 -0.529 3.018 -2.327 -0.494 2.821 7 H 1 0.5714 -0.3909 0.7216 0.8175 0.3484 -0.4586 -0.0722 0.8519 0.5187 -0.3887 -0.3871 0.7758 -52.159 -51.946 104.105 -18.612 -18.535 37.147 -17.399 -17.327 34.726 8 C 13 0.296 -0.4688 0.8322 0.1218 0.8827 0.4539 0.9474 0.033 -0.3183 -0.0509 -0.0046 0.0555 -27.165 -2.472 29.636 -9.693 -0.882 10.575 -9.061 -0.825 9.886 9 H 1 -0.4929 0.7247 0.4816 0.671 -0.0357 0.7406 0.5539 0.6882 -0.4686 -0.0137 -0.009 0.0227 -1.833 -1.21 3.043 -0.654 -0.432 1.086 -0.611 -0.404 1.015 10 C 13 0.899 -0.121 0.421 -0.3305 0.4434 0.8332 0.2875 0.8881 -0.3586 -0.009 -0.0034 0.0124 -4.816 -1.79 6.606 -1.719 -0.639 2.357 -1.607 -0.597 2.204 11 H 1 -0.206 -0.331 0.9209 0.9137 0.2718 0.3021 -0.3503 0.9036 0.2464 -0.161 -0.1596 0.3206 -6.21 -6.155 12.365 -2.216 -2.196 4.412 -2.072 -2.053 4.124 12 N 14 -0.4912 0.8554 0.1644 0.1926 -0.0774 0.9782 0.8495 0.5121 -0.1267 -0.0581 0.0246 0.0336 -2.242 0.948 1.294 -0.8 0.338 0.462 -0.748 0.316 0.432 13 N 14 0.8932 0.0434 -0.4477 0.442 0.0996 0.8915 -0.0832 0.9941 -0.0698 -0.0381 -0.0328 0.0709 -1.47 -1.265 2.736 -0.525 -0.451 0.976 -0.49 -0.422 0.912 14 N 14 -0.271 0.901 -0.3387 0.5537 0.4338 0.7108 0.7874 0.0051 -0.6164 -0.0032 -0.001 0.0041 -1.69 -0.509 2.199 -0.603 -0.182 0.785 -0.564 -0.17 0.733 15 H 1 0.8892 -0.1521 -0.4316 0.1284 0.9882 -0.0838 0.4392 0.0191 0.8982 -0.0042 -0.0013 0.0055 -2.228 -0.72 2.948 -0.795 -0.257 1.052 -0.743 -0.24 0.983 16 H 1 0.0914 0.9682 0.2329 0.7947 0.07 -0.6029 0.6001 -0.2402 0.763 -0.009 1.0E-4 0.0089 -1.206 0.016 1.19 -0.43 0.006 0.425 -0.402 0.005 0.397 17 C 13 -0.5764 0.4386 0.6895 0.6163 0.7874 0.0143 0.5367 -0.4332 0.7241 -0.0015 -0.0013 0.0027 -0.784 -0.676 1.46 -0.28 -0.241 0.521 -0.262 -0.225 0.487 18 H 1 -0.1361 0.7231 -0.6772 0.4573 0.6523 0.6045 0.8788 -0.2274 -0.4194 -0.0224 -0.0142 0.0365 1.617 1.024 -2.642 0.577 0.365 -0.943 0.54 0.342 -0.881 19 O 17 -0.5408 0.6805 -0.4944 0.4067 0.726 0.5545 0.7363 0.0988 -0.6694 -0.0073 -0.002 0.0093 -3.891 -1.075 4.965 -1.388 -0.383 1.772 -1.298 -0.358 1.656 20 H 1 0.5162 -0.4416 0.7339 0.8557 0.3021 -0.4201 -0.0362 0.8448 0.5338 -0.3816 -0.3207 0.7023 27.614 23.203 -50.817 9.853 8.279 -18.133 9.211 7.74 -16.951 21 O 17 -0.2473 0.7209 -0.6474 -0.0722 0.6526 0.7542 0.9662 0.2333 -0.1093 -0.0207 -0.0133 0.034 -11.062 -7.082 18.144 -3.947 -2.527 6.474 -3.69 -2.362 6.052 22 H 1 -0.4507 -0.3666 0.8139 -0.1384 0.9294 0.342 0.8819 -0.0415 0.4696 -0.0047 0.0015 0.0032 0.342 -0.11 -0.231 0.122 -0.039 -0.082 0.114 -0.037 -0.077 23 O 17 -0.096 -0.5184 0.8497 0.2131 0.8232 0.5263 0.9723 -0.2316 -0.0315 -0.0011 -9.0E-4 0.002 0.082 0.062 -0.145 0.029 0.022 -0.052 0.027 0.021 -0.048 24 O 17 0.0806 -0.4059 0.9103 0.2444 0.8935 0.3768 0.9663 -0.1921 -0.1712 -9.0E-4 -8.0E-4 0.0017 -0.505 -0.411 0.916 -0.18 -0.147 0.327 -0.168 -0.137 0.306 25 H 1 -0.5013 0.0551 0.8635 0.1499 0.9884 0.0239 0.8522 -0.1414 0.5038 -0.0017 -4.0E-4 0.0021 0.122 0.03 -0.152 0.043 0.011 -0.054 0.041 0.01 -0.051 26 O 17 -0.461 -0.1873 0.8674 0.1207 0.9551 0.2704 0.8792 -0.2294 0.4177 -9.0E-4 -6.0E-4 0.0015 -0.46 -0.327 0.787 -0.164 -0.117 0.281 -0.153 -0.109 0.263 27 H 1 -0.2416 -0.1269 0.962 0.0918 0.984 0.1529 0.966 -0.1252 0.226 -0.0024 -0.0012 0.0036 -0.513 -0.27 0.782 -0.183 -0.096 0.279 -0.171 -0.09 0.261 28 P 31 0.8655 0.4744 -0.1607 0.0711 0.2012 0.977 -0.4958 0.857 -0.1404 -0.0028 8.0E-4 0.0019 0.199 -0.059 -0.141 0.071 -0.021 -0.05 0.067 -0.02 -0.047 29 O 17 0.0277 -0.1776 0.9837 0.9106 0.4105 0.0485 -0.4124 0.8944 0.1731 -0.0537 -0.0498 0.1035 -7.204 -6.689 13.893 -2.571 -2.387 4.957 -2.403 -2.231 4.634 30 C 13 0.8051 -0.149 -0.5741 -0.0546 0.9452 -0.3219 0.5906 0.2905 0.7528 -0.0075 0.0029 0.0046 -4.008 1.572 2.435 -1.43 0.561 0.869 -1.337 0.525 0.812 31 H 1 0.8852 0.3915 0.2513 -0.1538 -0.2636 0.9523 -0.439 0.8816 0.1731 -0.0633 -0.0557 0.119 4.577 4.033 -8.611 1.633 1.439 -3.072 1.527 1.345 -2.872 32 O 17 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4209 4.2690 -2.4388 6.6119 -87.9702 -93.3186 -86.4278 -4.0566 2.5667 -15.7937 1.2687 -4.0797 2.8110 -4.0566 2.5667 -15.7937 100.8000 42.1716 -15.2190 18.2587 -10.7140 -27.1859 46.1756 31.2307 -46.7291 -3.8271 -2163.4765 -1902.5090 -849.5542 -103.4128 58.3076 44.4583 -173.9566 -42.7621 -82.1897 -711.1908 -447.3754 -333.9405 -18.3634 13.5839 16.3597 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -1343.9302869 0.773961 0. 0.750249 9.476E-9 6.242E-6 1.0091666,-3.0270545,2.0178879,-2.9346674,2.0482481,-11.7435671 C01 [X(C8H14N3O7P1)] 1.7200573 1.7056607 -0.9481379 0.|0.|0.|0.|0.|0. -0.000008272 0.000005111 -0.000004278 0.000000895 0.000001569 -0.000000604 0.000004088 0.000001733 -0.000006059 -0.000000416 -0.000002964 0.000001923 -0.000000981 0.000003377 0.000002033 0.000006710 -0.000003693 -0.000032137 -0.000001870 0.000006252 0.000003505 0.000007753 0.000011287 0.000006073 0.000000217 -0.000004414 -0.000008942 -0.000005644 -0.000007882 0.000009711 0.000000907 0.000002304 -0.000000639 0.000010166 -0.000005999 0.000022035 0.000009054 0.000003626 -0.000004300 -0.000000989 0.000000768 -0.000001283 0.000000550 -0.000006959 -0.000003216 0.000001419 -0.000000935 -0.000001515 0.000001294 -0.000001440 -0.000000187 -0.000001102 0.000000350 0.000000721 0.000000940 -0.000002762 0.000006082 -0.000002080 0.000019544 0.000001485 -0.000002650 0.000001036 -0.000003283 -0.000000202 -0.000005390 -0.000001631 0.000001533 -0.000004191 0.000003437 -0.000001991 -0.000004100 -0.000000534 -0.000000585 -0.000001305 0.000000656 -0.000005400 -0.000001562 -0.000000113 0.000001240 0.000000500 -0.000000411 -0.000006380 0.000006764 -0.000002982 0.000000957 0.000010393 0.000001549 -0.000004189 -0.000008934 0.000005119 -0.000004773 0.000000999 0.000000911 -0.000000541 -0.000012352 0.000009482 0.000000343 -0.000000735 -0.000002607 281.075261 AuxInfo=1/0/N:1,6,30,3,14,12,13,32;4,17,8,10,21,19,24,26,29,23,28/E:;(7,8)/CRV:1.3,2.3,3.3,4.3,6.2;1.3,2.3,3.3,9.1,11.4/rA:33nC3HC3C3HC3HC3HCHN2NNHHC3HOHOHOOHOHP4O1C3HOH/rB:s1;s1;;s4;;s6;;s8;s4s8;s10;s1s6;s3s6;s3;s14;s14;s4;s17;s10;s19;s8;s21;s17;;s24;;s26;s23s24s26;s28;s13;s30;s30;s32;/rC:-.9423,1.2946,1.9936;-.8285,1.0851,3.0539;-.0038,1.8366,1.1664;-1.1636,-1.9397,1.0891;-1.7058,-2.0355,2.033;-1.9422,1.3,.0811;-2.6698,1.3217,-.7284;-1.5397,-.8935,-1.1999;-.4956,-.8127,-1.5014;-2.0292,-1.8463,-.1411;-2.0968,-2.8596,-.588;-2.1256,1.0074,1.3171;-.6484,1.9024,-.1042;1.2503,2.357,1.3373;1.9353,2.0016,.6711;1.5817,2.3002,2.2943;.1613,-1.9789,1.1607;.7014,-2.0689,2.1053;-3.3589,-1.494,.1749;-3.3317,-.7566,.8072;-2.4234,-.5788,-2.1546;-3.3072,-.825,-1.8216;.969,-1.9865,.0321;3.1718,-1.7371,-1.023;3.4914,-1.3402,-1.8458;2.7227,-.5327,1.1685;3.3631,-1.1787,1.5037;2.0853,-.8774,-.2544;1.6033,.3415,-.941;-.2255,2.354,-1.2518;-.8723,2.1926,-2.1243;.8887,2.9806,-1.3603;1.1092,3.2023,-2.279; Gaussian 16 GINC-EXP-7-01 YUMCAO Title Card Required ES64L-G16RevC.01 93 C1[X(C8H14N3O7P)] UM062X def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.075261 AuxInfo=1/0/N:1,6,30,3,14,12,13,32;4,17,8,10,21,19,24,26,29,23,28/E:;(7,8)/CRV:1.3,2.3,3.3,4.3,6.2;1.3,2.3,3.3,9.1,11.4/rA:33nC3HC3C3HC3HC3HCHN2NNHHC3HOHOHOOHOHP4O1C3HOH/rB:s1;s1;;s4;;s6;;s8;s4s8;s10;s1s6;s3s6;s3;s14;s14;s4;s17;s10;s19;s8;s21;s17;;s24;;s26;s23s24s26;s28;s13;s30;s30;s32;/rC:-.9423,1.2946,1.9936;-.8285,1.0851,3.0539;-.0038,1.8366,1.1664;-1.1636,-1.9397,1.0891;-1.7058,-2.0355,2.033;-1.9422,1.3,.0811;-2.6698,1.3217,-.7284;-1.5397,-.8935,-1.1999;-.4956,-.8127,-1.5014;-2.0292,-1.8463,-.1411;-2.0968,-2.8596,-.588;-2.1256,1.0074,1.3171;-.6484,1.9024,-.1042;1.2503,2.357,1.3373;1.9353,2.0016,.6711;1.5817,2.3002,2.2943;.1613,-1.9789,1.1607;.7014,-2.0689,2.1053;-3.3589,-1.4941,.1749;-3.3317,-.7566,.8072;-2.4234,-.5788,-2.1546;-3.3072,-.825,-1.8216;.969,-1.9865,.0321;3.1718,-1.7371,-1.023;3.4914,-1.3402,-1.8458;2.7227,-.5327,1.1685;3.3631,-1.1787,1.5037;2.0853,-.8774,-.2544;1.6033,.3415,-.941;-.2255,2.354,-1.2518;-.8723,2.1926,-2.1243;.8887,2.9806,-1.3603;1.1092,3.2023,-2.279; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 2 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 R36 1 1 1 3 3 4 4 4 6 6 6 6 8 8 8 8 10 10 12 13 14 14 15 17 17 19 21 23 24 24 26 26 28 30 30 32 2 3 12 13 14 5 10 17 7 8 12 13 9 10 21 30 11 19 20 30 15 16 29 18 23 20 22 28 25 28 27 28 29 31 32 33 1.0867 1.3634 1.393 1.4263 1.3685 1.0928 1.5071 1.3274 1.0886 2.5718 1.2833 1.4391 1.0898 1.5061 1.3385 3.5037 1.1095 1.4113 2.1969 1.3037 1.0195 1.0144 2.3378 1.0918 1.3879 0.9718 0.9761 1.5995 0.9679 1.5844 0.9694 1.5968 1.4797 1.098 1.2829 0.9704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 13 5 5 10 7 7 7 8 8 12 6 6 6 6 9 9 9 10 10 21 4 4 4 8 8 11 1 1 6 3 3 6 3 3 15 14 4 4 18 10 12 8 17 25 27 23 23 23 24 24 26 15 8 8 8 13 13 31 30 1 1 1 3 3 3 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 13 13 13 14 14 14 15 17 17 17 19 20 21 23 24 26 28 28 28 28 28 28 29 30 30 30 30 30 30 32 3 12 12 13 14 14 10 17 17 8 12 13 12 13 13 9 10 21 30 10 21 30 21 30 30 8 11 19 11 19 19 6 20 20 6 30 30 15 16 16 29 18 23 23 20 19 22 28 28 28 24 26 29 26 29 29 28 13 31 32 31 32 32 33 126.6196 121.5382 111.8406 104.3438 134.9295 120.5217 115.1842 116.4893 128.2534 75.5957 128.6934 119.7851 107.9158 98.7522 110.3637 102.9764 97.965 92.9469 43.578 123.561 114.6906 64.3943 115.8235 135.9467 91.0955 115.2322 107.8898 111.9538 108.322 107.7991 105.1168 107.4178 138.1254 92.1785 105.7991 130.808 123.3647 113.679 113.3237 112.1792 127.0651 122.874 122.4903 114.5357 107.9821 140.8682 107.1651 123.2286 114.5999 115.3326 100.907 105.5877 115.2709 106.0053 116.4399 111.4511 102.6315 62.8847 69.7944 141.2383 117.2209 121.6918 121.0779 112.8887 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 12 12 2 2 3 3 1 1 14 14 1 1 13 13 5 5 5 17 17 17 5 5 10 10 7 7 7 7 12 12 12 12 13 13 13 13 7 7 8 8 13 13 7 7 8 8 12 12 6 6 6 9 9 9 21 21 21 30 30 30 6 9 10 30 6 6 6 9 9 9 10 10 10 21 21 21 4 8 11 1 6 3 3 3 6 6 6 3 16 14 4 18 10 17 17 17 25 25 25 27 27 27 23 24 26 8 13 31 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 12 12 13 13 13 13 13 13 14 14 15 17 17 19 23 23 23 24 24 24 26 26 26 28 28 28 30 30 30 3 3 3 3 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 10 10 17 17 17 17 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 10 10 10 21 21 21 21 30 30 30 30 30 30 30 30 30 30 30 30 19 19 19 20 20 30 30 30 30 30 30 15 15 29 23 23 20 28 28 28 28 28 28 28 28 28 29 29 29 32 32 32 13 14 13 14 6 20 6 20 6 30 6 30 15 16 15 16 8 11 19 8 11 19 18 23 18 23 9 10 21 30 9 10 21 30 9 10 21 30 1 20 1 20 1 20 3 30 3 30 3 30 4 11 19 4 11 19 4 11 19 4 11 19 22 22 22 22 13 31 32 13 31 32 13 31 32 13 31 32 20 20 20 19 19 8 31 32 8 31 32 29 29 28 28 28 12 24 26 29 23 26 29 23 24 29 15 15 15 33 33 33 -179.925 -5.3568 0.5433 175.1114 -176.9487 -62.7662 2.6103 116.7929 -3.1345 178.7886 -178.6725 3.2506 132.3516 2.7111 -53.7598 176.5996 141.7156 -97.134 18.0532 -41.5329 79.6176 -165.1952 -1.9345 174.2302 -178.65 -2.4852 121.2012 -111.5642 5.0274 93.5188 -112.2647 14.9699 131.5615 -139.9471 2.5568 129.7914 -113.617 -25.1256 -172.1044 45.4393 102.2552 -40.2011 -4.6372 -147.0935 173.7513 -7.9915 -107.896 70.3612 5.0046 -176.7382 -68.8732 170.2112 56.9554 42.5295 -78.3861 168.3581 -166.0759 73.0085 -40.2473 -44.0208 -164.9364 81.8078 -83.2805 170.9874 17.0343 -126.8496 31.3619 -106.0354 139.1182 -118.5052 104.0975 -10.7489 -5.781 -143.1783 101.9753 124.4858 -12.9115 -127.7579 45.7493 -81.9946 162.6191 -78.8635 40.5561 127.6405 173.2321 -7.8724 -50.1437 -4.5521 174.3434 -4.6508 125.5633 -95.23 121.8328 -61.7077 32.848 147.5144 37.3157 -86.1577 131.2206 -118.9045 5.6742 78.2118 -28.3103 -155.9286 115.1267 -126.9406 -5.1886 90.764 175.7956 -5.3512 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00446 0.00060 0.00071 0.00196 0.00218 0.00262 0.00286 0.00341 0.00493 0.00540 0.00666 0.00758 0.00873 0.00987 0.01161 0.01176 0.01336 0.01414 0.01513 0.01528 0.01764 0.01821 0.02001 0.02214 0.02378 0.02606 0.02882 0.03141 0.03198 0.03497 0.03670 0.03895 0.04074 0.04517 0.05978 0.06316 0.07014 0.07452 0.07914 0.08393 0.08458 0.08528 0.09244 0.09974 0.10552 0.10711 0.10983 0.11837 0.12328 0.12675 0.13454 0.14374 0.15982 0.16288 0.16418 0.17593 0.18406 0.18585 0.18620 0.21360 0.23191 0.24386 0.27710 0.29750 0.31581 0.33885 0.34157 0.35842 0.35909 0.36551 0.37077 0.37321 0.37501 0.38179 0.38311 0.40416 0.41680 0.43463 0.45314 0.45435 0.45606 0.47339 0.47460 0.50981 0.51450 0.52334 0.53100 0.53821 0.55475 0.59318 0.65923 0.66598 0.68027 R10 D39 D45 A22 D40 1 -0.57348 0.20455 -0.17285 -0.16083 0.15704 A16 A10 D108 D46 D75 Angle between quadratic step and forces= 75.57 degrees. 1 2 0.00047235 0.00000013 0.00000012 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.05354 2.57647 2.63242 2.69539 2.58601 2.06502 2.84797 2.50848 2.05725 4.86007 2.42510 2.71956 2.05936 2.84620 2.52936 6.62107 2.09663 2.66705 4.15153 2.46371 1.92661 1.91687 4.41781 2.06329 2.62268 1.83645 1.84452 3.02261 1.82907 2.99403 1.83199 3.01747 2.79630 2.07497 2.42428 1.83384 2.20993 2.12124 1.95199 1.82114 2.35496 2.10350 2.01034 2.03312 2.23844 1.31939 2.24612 2.09064 1.88349 1.72355 1.92621 1.79728 1.70981 1.62223 0.76058 2.15655 2.00173 1.12389 2.02150 2.37272 1.58992 2.01118 1.88303 1.95396 1.89058 1.88145 1.83463 1.87479 2.41074 1.60882 1.84654 2.28303 2.15312 1.98407 1.97787 1.95790 2.21771 2.14456 2.13786 1.99902 1.88464 2.45861 1.87038 2.15074 2.00015 2.01293 1.76116 1.84285 2.01186 1.85014 2.03226 1.94519 1.79126 1.09755 1.21814 2.46507 2.04589 2.12392 2.11321 1.97028 -3.14028 -0.09349 0.00948 3.05627 -3.08834 -1.09548 0.04556 2.03842 -0.05471 3.12045 -3.11842 0.05673 2.30997 0.04732 -0.93829 3.08225 2.47340 -1.69531 0.31509 -0.72489 1.38959 -2.88320 -0.03376 3.04089 -3.11803 -0.04338 2.11536 -1.94716 0.08774 1.63221 -1.95939 0.26127 2.29618 -2.44254 0.04462 2.26529 -1.98299 -0.43852 -3.00379 0.79306 1.78469 -0.70164 -0.08093 -2.56727 3.03253 -0.13948 -1.88314 1.22803 0.08735 -3.08466 -1.20206 2.97075 0.99406 0.74228 -1.36810 2.93840 -2.89857 1.27424 -0.70245 -0.76831 -2.87868 1.42781 -1.45352 2.98429 0.29730 -2.21394 0.54737 -1.85067 2.42807 -2.06831 1.81684 -0.18760 -0.10090 -2.49893 1.77980 2.17269 -0.22535 -2.22980 0.79848 -1.43108 2.83824 -1.37643 0.70784 2.22775 3.02347 -0.13740 -0.87517 -0.07945 3.04287 -0.08117 2.19149 -1.66208 2.12638 -1.07700 0.57331 2.57461 0.65128 -1.50374 2.29023 -2.07528 0.09903 1.36505 -0.49411 -2.72147 2.00934 -2.21553 -0.09056 1.58413 3.06821 -0.09340 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -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 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 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 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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 -0.00004 -0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00030 0.00004 -0.00007 0.00001 0.00007 0.00002 0.00143 -0.00000 -0.00002 -0.00210 -0.00003 0.00001 0.00000 -0.00004 -0.00000 0.00002 0.00004 -0.00000 -0.00003 0.00000 0.00001 -0.00000 0.00003 -0.00000 -0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00006 -0.00000 0.00006 -0.00000 -0.00002 0.00005 -0.00023 0.00034 -0.00004 0.00054 -0.00015 0.00000 -0.00022 -0.00001 -0.00009 0.00051 -0.00010 -0.00048 0.00038 0.00012 -0.00005 -0.00001 -0.00009 0.00002 0.00000 0.00002 -0.00013 0.00033 0.00004 -0.00001 -0.00002 -0.00006 -0.00004 -0.00005 0.00004 -0.00001 0.00003 -0.00001 0.00001 0.00055 0.00000 -0.00003 -0.00004 0.00001 -0.00007 -0.00002 0.00013 0.00008 -0.00002 -0.00009 -0.00044 -0.00014 0.00010 0.00014 -0.00000 -0.00004 0.00004 0.00001 -0.00000 0.00008 0.00008 0.00016 0.00003 0.00052 -0.00005 0.00044 -0.00008 -0.00012 -0.00015 -0.00018 -0.00014 0.00003 -0.00005 0.00012 0.00047 0.00039 0.00036 0.00042 0.00034 0.00031 0.00004 0.00006 0.00010 0.00012 -0.00060 -0.00048 -0.00060 -0.00007 -0.00061 -0.00049 -0.00061 -0.00008 -0.00057 -0.00046 -0.00058 -0.00004 0.00008 0.00003 0.00027 0.00022 -0.00000 -0.00005 -0.00003 0.00000 0.00016 0.00019 0.00005 0.00008 -0.00022 -0.00016 -0.00013 0.00035 0.00041 0.00044 -0.00013 -0.00007 -0.00004 -0.00015 -0.00009 -0.00006 0.00007 -0.00052 -0.00011 0.00027 0.00006 0.00002 -0.00018 -0.00074 -0.00078 -0.00098 -0.00025 -0.00028 -0.00048 -0.00033 -0.00037 -0.00057 0.00061 0.00045 0.00054 0.00001 0.00039 0.00012 0.00012 0.00001 0.00008 0.00008 -0.00004 0.00060 0.00043 -0.00066 -0.00011 -0.00009 -0.00063 -0.00010 -0.00015 -0.00010 0.00108 0.00105 0.00098 -0.00008 -0.00001 0.00001 -0.00006 -0.00007 -0.00005 0.00029 0.00008 -0.00003 -0.00000 -0.00000 -0.00004 -0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00030 0.00004 -0.00007 0.00001 0.00007 0.00002 0.00143 -0.00000 -0.00002 -0.00210 -0.00003 0.00001 0.00000 -0.00004 -0.00000 0.00002 0.00004 -0.00000 -0.00003 0.00000 0.00001 -0.00000 0.00003 -0.00000 -0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00006 -0.00000 0.00006 -0.00000 -0.00002 0.00005 -0.00023 0.00034 -0.00004 0.00054 -0.00015 0.00000 -0.00022 -0.00001 -0.00009 0.00051 -0.00010 -0.00048 0.00038 0.00012 -0.00005 -0.00001 -0.00009 0.00002 0.00000 0.00002 -0.00013 0.00033 0.00004 -0.00001 -0.00002 -0.00006 -0.00004 -0.00005 0.00004 -0.00001 0.00003 -0.00001 0.00001 0.00055 0.00000 -0.00003 -0.00004 0.00001 -0.00007 -0.00002 0.00013 0.00008 -0.00002 -0.00009 -0.00044 -0.00014 0.00010 0.00014 -0.00000 -0.00004 0.00004 0.00001 -0.00000 0.00008 0.00008 0.00016 0.00003 0.00052 -0.00005 0.00044 -0.00008 -0.00012 -0.00015 -0.00018 -0.00014 0.00003 -0.00005 0.00012 0.00047 0.00039 0.00036 0.00042 0.00034 0.00031 0.00004 0.00006 0.00010 0.00012 -0.00060 -0.00048 -0.00060 -0.00007 -0.00061 -0.00049 -0.00061 -0.00008 -0.00057 -0.00046 -0.00058 -0.00004 0.00008 0.00003 0.00027 0.00022 -0.00000 -0.00005 -0.00003 0.00000 0.00016 0.00019 0.00005 0.00008 -0.00022 -0.00016 -0.00013 0.00035 0.00041 0.00044 -0.00013 -0.00007 -0.00004 -0.00015 -0.00009 -0.00006 0.00007 -0.00052 -0.00011 0.00027 0.00006 0.00002 -0.00018 -0.00074 -0.00078 -0.00098 -0.00025 -0.00028 -0.00048 -0.00033 -0.00037 -0.00057 0.00061 0.00045 0.00054 0.00001 0.00039 0.00012 0.00012 0.00001 0.00008 0.00008 -0.00004 0.00060 0.00043 -0.00066 -0.00011 -0.00009 -0.00063 -0.00010 -0.00015 -0.00010 0.00108 0.00105 0.00098 -0.00008 -0.00001 0.00001 -0.00006 -0.00007 -0.00005 0.00029 0.00008 -0.00003 2.05354 2.57646 2.63239 2.69537 2.58601 2.06502 2.84796 2.50848 2.05725 4.86037 2.42514 2.71950 2.05938 2.84627 2.52938 6.62249 2.09663 2.66704 4.14943 2.46369 1.92662 1.91687 4.41776 2.06328 2.62269 1.83648 1.84452 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-3.08458 -1.20228 2.97058 0.99393 0.74263 -1.36769 2.93884 -2.89870 1.27417 -0.70249 -0.76846 -2.87878 1.42775 -1.45345 2.98377 0.29719 -2.21368 0.54743 -1.85065 2.42789 -2.06905 1.81606 -0.18858 -0.10114 -2.49922 1.77932 2.17236 -0.22572 -2.23036 0.79908 -1.43063 2.83878 -1.37641 0.70823 2.22787 3.02359 -0.13739 -0.87509 -0.07937 3.04283 -0.08057 2.19193 -1.66274 2.12627 -1.07709 0.57268 2.57451 0.65113 -1.50383 2.29131 -2.07422 0.10002 1.36498 -0.49412 -2.72145 2.00928 -2.21560 -0.09061 1.58442 3.06829 -0.09343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.002035 0.000472 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.392554e-08 def2SVP (5D, 7F) 359 A 340 A 340 585 359 77 76 1860.4310395685 33 33 33 1.00e+00 60 F 0.000000 1.086685 0.000000 1.363407 2.192556 0.000000 3.365680 3.622444 3.951155 0.000000 3.416731 3.398538 4.317532 1.092761 0.000000 2.158149 3.181778 2.285453 3.481046 3.871867 0.000000 3.224037 4.213275 3.311052 4.025950 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5.987872 2.608670 2.436783 3.290007 3.092246 4.645917 5.420695 3.849482 2.053056 4.063889 3.966545 5.055488 5.409296 6.206964 5.006058 4.831150 3.176058 3.889291 5.050265 5.745490 5.621377 5.585149 6.516653 4.655037 3.309879 1.098025 0.000000 4.176607 5.101610 2.913689 5.866895 6.588398 3.593857 3.976663 4.575103 4.040502 5.770612 6.604314 4.488633 2.258949 2.792270 2.486047 3.781468 5.610766 6.127237 6.357754 6.039559 4.926452 5.683418 5.159200 5.252014 5.067440 4.701252 5.623616 4.188016 2.766122 1.282876 2.075020 0.000000 5.109111 6.056079 3.869694 6.553531 7.345148 4.301075 4.496795 4.995635 4.393193 6.317306 7.062801 5.311572 3.083538 3.716451 3.290446 4.685314 6.290763 6.868293 6.931097 6.702107 5.175966 5.994393 5.681892 5.498169 5.147459 5.332788 6.211414 4.657877 3.196611 1.885712 2.229246 0.970425 0.000000 C8H14N3O7P(1+,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.075261 AuxInfo=1/0/N:1,6,30,3,14,12,13,32;4,17,8,10,21,19,24,26,29,23,28/E:;(7,8)/CRV:1.3,2.3,3.3,4.3,6.2;1.3,2.3,3.3,9.1,11.4/rA:33nC3HC3C3HC3HC3HCHN2NNHHC3HOHOHOOHOHP4O1C3HOH/rB:s1;s1;;s4;;s6;;s8;s4s8;s10;s1s6;s3s6;s3;s14;s14;s4;s17;s10;s19;s8;s21;s17;;s24;;s26;s23s24s26;s28;s13;s30;s30;s32;/rC:-.9189,1.3098,1.9907;-.8046,1.1026,3.0513;.024,1.8365,1.1587;-1.1854,-1.9245,1.0984;-1.7259,-2.0098,2.0443;-1.9245,1.3215,.0812;-2.6543,1.3499,-.7262;-1.5548,-.8817,-1.1931;-.5107,-.8157,-1.4981;-2.0535,-1.8242,-.1294;-2.1357,-2.838,-.5725;-2.108,1.0358,1.3187;-.6235,1.9062,-.1103;1.2853,2.341,1.3239;1.9636,1.9743,.6569;1.6189,2.2833,2.2801;.1391,-1.9808,1.1662;.6808,-2.0745,2.1095;-3.3774,-1.4534,.1893;-3.3387,-.7141,.8189;-2.4372,-.5588,-2.1463;-3.3232,-.7922,-1.8097;.9431,-2.0031,.0351;3.1458,-1.7864,-1.0274;3.468,-1.3965,-1.8527;2.7192,-.5683,1.161;3.3522,-1.2215,1.4966;2.0731,-.9097,-.2587;1.6049,.3129,-.9483;-.1983,2.3481,-1.2607;-.8499,2.1921,-2.1307;.9236,2.9597,-1.3748;1.1442,3.1752,-2.295; 0.4238253 0.3472614 0.2693248 1 -1343.93028687 0.7740 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=3397586670. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 4.03D-14 1.00D-09 XBig12= 2.16D+02 9.68D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 4.03D-14 1.00D-09 XBig12= 2.84D+01 8.48D-01. 99 vectors produced by pass 2 Test12= 4.03D-14 1.00D-09 XBig12= 6.59D-01 1.75D-01. 99 vectors produced by pass 3 Test12= 4.03D-14 1.00D-09 XBig12= 9.86D-03 1.47D-02. 99 vectors produced by pass 4 Test12= 4.03D-14 1.00D-09 XBig12= 9.89D-05 1.16D-03. 99 vectors produced by pass 5 Test12= 4.03D-14 1.00D-09 XBig12= 7.52D-07 5.45D-05. 99 vectors produced by pass 6 Test12= 4.03D-14 1.00D-09 XBig12= 5.78D-09 4.98D-06. 50 vectors produced by pass 7 Test12= 4.03D-14 1.00D-09 XBig12= 3.76D-11 4.60D-07. 4 vectors produced by pass 8 Test12= 4.03D-14 1.00D-09 XBig12= 2.47D-13 3.55D-08. 3 vectors produced by pass 9 Test12= 4.03D-14 1.00D-09 XBig12= 1.89D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 750 with 102 vectors. Isotropic polarizability for W= 0.000000 160.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.239 37.141 177.684 3.810 4.203 141.704 197.959 32.875 174.685 -5.193 -3.198 187.480 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C H C C H C H C H C H N N N H H C H O H O H O O H O H P O C H O H 13 1 13 13 1 13 1 13 1 13 1 14 14 14 1 1 13 1 17 1 17 1 17 17 1 17 1 31 17 13 1 17 1 -0.02065 0.00095 0.01675 0.00754 -0.00023 -0.03246 0.00499 0.18960 -0.00791 -0.02691 0.01460 0.04215 0.00248 0.01292 0.00168 -0.00044 -0.00196 0.00013 0.01667 -0.00010 0.05353 -0.00202 0.00335 -0.00002 0.00000 0.00023 0.00001 0.00085 -0.00039 0.01890 -0.00120 0.01126 -0.00027 -23.20966 4.22639 18.83502 8.47775 -1.04103 -36.49136 22.31580 213.14264 -35.37550 -30.25458 65.24781 13.61943 0.80238 4.17501 7.50409 -1.98380 -2.20349 0.58919 -10.10461 -0.42876 -32.44700 -9.04597 -2.03180 0.01028 0.00971 -0.14029 0.02492 1.54091 0.23801 21.25274 -5.37167 -6.82358 -1.20607 -8.28178 1.50808 6.72080 3.02507 -0.37147 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