Gaussian 16 GINC-C0051 OSASU81 Checking optimization ES64L-G16RevC.02 20-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 50 50 87 87 850 (5D, 7F) def2TZVP 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] RM06L def2TZVP FTS #pguess=read geom=checkpoint opt=(TS,calcfc,noeigen,NoFreeze) freq m06l/Def2TZVP SCRF=(Solvent=Ethanol,SMD) scf=xqc 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1628999999999 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;34;37;48;2;6;15;31;10;40;43;49;50;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;35;36;38;39;41;42;44;45;46;47/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3721,-.6474,-1.542;-1.1727,.6069,-1.9452;-2.3512,1.247,-1.6554;-3.2275,.362,-1.0839;-2.4919,2.2957,-1.8701;-2.5896,-.8419,-1.0214;-4.2347,.4901,-.7208;-.6435,-1.4412,-1.6221;.5152,1.2229,-1.8478;1.4929,1.3682,-1.762;2.0981,.1645,-2.1774;2.2133,-.8687,-1.0781;1.524,-.2992,-2.986;3.0782,.3989,-2.6002;3.4154,-.724,-.1645;1.3372,-.8197,-.4281;2.2848,-1.8756,-1.4867;3.2673,-1.7144,.9423;3.4892,.6477,.4143;4.6762,-1.0176,-.9054;2.366,-1.4802,1.5027;4.1378,-1.6475,1.5883;3.1939,-2.7089,.5115;4.3198,.6774,1.1143;2.5559,.8575,.9287;3.6481,1.3662,-.3833;4.8046,-.292,-1.702;4.6144,-2.0219,-1.3141;5.5068,-.9451,-.2092;-.2073,.8707,.4395;-.4807,1.1841,1.37;-.0383,.215,2.3516;.0662,2.5109,1.5938;-.5815,-1.1499,2.0156;1.0609,.1559,2.4407;-.4015,.5229,3.3369;-.4356,3.5088,.5866;-.2227,2.8356,2.5981;1.1679,2.5272,1.5714;-.0807,-2.0792,2.9642;-1.6781,-1.1287,2.0236;-.2753,-1.4302,.9974;-1.8233,3.7352,.7958;.1288,4.4425,.6936;-.2543,3.1356,-.43;-.4724,-2.937,2.7688;-2.1339,4.3248,.1007;-3.1849,-2.3909,-.2035;-4.288,-2.1842,.2182;-2.3126,-3.2107,-.2954; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.1822283/Gau-1239602.inp" -scrdir="/tmp/slurmtmp.1822283/" nprocshared=28 mem=110gb chk=run.chk #p guess=read geom=checkpoint opt=(TS,calcfc,noeigen,NoFreeze) freq m0 1/5=1,10=4,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=32201,71=2,72=4,74=-53,116=-2,140=1/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=4/2,8 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=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,14=-2,25=1,30=1,70=32205,71=1,72=4,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=4/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Checking optimization 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 12 14 12 12 1 14 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 1 14 12 12 12 1 1 12 1 1 16 1 1 16 1 1 1 1 12 16 16 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 0 2 0 0 1 2 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 2 0 0 0 1 1 0 1 1 0 1 1 0 1 1 1 1 0 0 0 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 (Enter /apps/gaussian/g16c02/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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 3 3 4 4 6 9 10 11 11 11 12 12 12 15 15 15 16 18 18 18 19 19 19 20 20 20 21 25 25 30 31 31 32 32 32 33 33 33 34 34 34 37 37 37 40 43 48 48 2 6 8 3 9 4 5 6 7 48 10 11 12 13 14 15 16 17 18 19 20 42 21 22 23 24 25 26 27 28 29 35 35 39 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 49 50 1.3325 1.3384 1.0804 1.3721 1.7994 1.3702 1.0797 1.3639 1.0783 1.85 0.9922 1.4099 1.5129 1.0947 1.0929 1.5168 1.092 1.089 1.4926 1.4906 1.4915 2.2371 1.0868 1.0861 1.0863 1.0866 1.0862 1.0852 1.0851 1.086 1.0862 2.2935 2.2391 2.2644 1.0193 1.4487 1.4524 1.507 1.1043 1.0943 1.5041 1.0943 1.1021 1.4192 1.0968 1.0996 1.4215 1.0962 1.0979 0.9631 0.963 1.1989 1.2005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 2 2 6 1 1 3 2 2 4 3 3 6 1 1 4 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 12 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 18 19 19 35 30 30 32 31 31 31 34 34 35 31 31 31 37 37 38 32 32 32 40 40 41 21 21 25 33 33 33 43 43 44 25 34 16 37 6 6 49 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 25 25 25 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 37 37 37 37 37 37 39 40 42 43 48 48 48 6 8 8 3 9 9 4 5 5 6 7 7 4 48 48 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 42 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 35 35 39 39 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 25 32 32 43 44 45 44 45 45 33 46 34 47 49 50 50 112.9941 124.6297 122.3754 104.2814 116.4995 129.3881 109.637 121.5324 128.8298 106.8692 131.3768 121.7537 106.2178 125.8989 127.5092 105.8083 113.6818 110.7385 108.4068 106.7008 111.0591 105.987 115.6456 109.9247 111.3308 105.8446 105.2002 108.5118 107.7377 111.1569 110.6048 109.1214 108.7601 109.4027 160.965 108.7656 108.6996 108.671 110.1735 110.2237 110.2616 108.2487 108.6089 109.3386 110.2694 110.0889 110.2407 109.4522 108.7178 108.3524 110.4131 109.5969 110.2699 146.7693 146.4124 143.4711 68.2922 109.3289 108.6999 113.0608 110.1671 113.2304 108.6918 109.1668 109.6277 105.8327 112.1618 108.2456 112.757 109.2468 108.0659 106.152 108.4689 109.9566 109.6913 111.1397 110.7146 106.8623 64.3665 124.8593 126.3931 109.4387 109.1423 109.8432 110.6445 110.5856 107.1498 127.4159 107.7021 136.1524 107.8301 107.8877 107.706 144.4045 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A95 A96 2 2 9 9 10 10 13 13 -1 -2 171.5126 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 188.3271 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 6 6 8 8 2 2 8 8 1 1 9 9 1 3 2 2 5 5 3 3 7 7 1 1 4 4 9 9 9 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 11 15 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 12 15 22 23 15 15 24 24 26 26 18 18 19 19 39 39 19 35 30 30 30 33 33 33 30 30 30 32 32 32 31 31 31 35 35 35 36 36 36 31 31 34 34 36 36 31 31 31 38 38 38 39 39 39 31 37 38 32 41 42 32 40 41 33 44 45 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 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 15 16 18 18 18 19 19 19 19 19 19 21 21 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 37 37 37 2 2 2 2 6 6 6 6 3 3 3 3 10 10 4 4 4 4 6 6 6 6 48 48 48 48 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 42 21 21 21 25 25 25 25 25 25 35 35 35 35 35 35 39 39 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 37 37 37 37 37 37 37 37 37 39 39 39 40 40 40 42 42 42 43 43 43 3 9 3 9 4 48 4 48 4 5 4 5 11 11 6 7 6 7 1 48 1 48 49 50 49 50 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 42 42 42 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 34 35 35 35 35 39 35 39 35 39 25 32 21 32 21 32 33 33 34 35 36 34 35 36 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 21 25 21 25 21 25 43 44 45 43 44 45 43 44 45 25 25 25 46 46 46 16 16 16 47 47 47 0.0541 149.2126 179.7377 -31.1038 -0.1766 -173.5692 -179.8683 6.7391 0.0914 179.8005 -143.493 36.2162 38.8538 177.4726 -0.1983 179.6295 -179.88 -0.0523 0.2223 173.4743 -179.6257 -6.3737 175.6349 -4.0114 3.6412 -176.0051 -85.3399 34.7664 150.6399 -83.5624 36.1848 156.4566 154.0745 -86.1782 34.0935 39.0091 158.7563 -80.9719 173.1271 53.6175 -68.1225 51.1748 -68.3348 169.9253 -63.6039 176.8865 55.1466 152.6261 -81.8235 30.6617 -61.9438 178.0877 58.0684 58.8509 -61.1176 178.8631 178.1317 58.1632 -61.8561 175.8679 56.1371 -64.1975 57.1869 -62.5439 177.1215 -61.6942 178.575 58.2404 62.9195 -57.7592 -177.6132 -178.9525 60.3687 -59.4852 -59.8477 179.4736 59.6196 117.4895 -42.4824 76.5672 -161.5267 51.6897 -152.859 -66.7724 88.6788 171.4633 -33.0855 16.9848 134.8745 -22.7095 -138.4236 172.7272 57.0131 142.9968 -51.326 -55.674 66.8917 -175.8083 -176.9125 -54.3467 62.9532 59.9836 -179.4156 -62.291 -178.423 -57.8222 59.3024 177.519 -60.7594 56.4808 52.5935 174.3151 -68.4447 -62.9133 58.8083 176.0485 -101.3544 -19.4915 21.7651 103.6281 139.6836 -138.4534 68.1557 -170.6285 -53.4287 -51.8639 69.352 -173.4482 -166.9402 -45.7244 71.4754 9.8737 -114.6754 128.2306 176.9359 55.942 -62.6595 21.2352 -98.4381 140.3964 -175.8645 63.8331 -54.7286 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 960 A 850 A 1346 960 2066.6527496994 50 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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 113 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04055 0.00008 0.00027 0.00063 0.00109 0.00134 0.00210 0.00245 0.00267 0.00321 0.00337 0.00386 0.00415 0.00451 0.00552 0.00581 0.00592 0.00683 0.00720 0.01079 0.01184 0.01295 0.01319 0.01394 0.01468 0.01861 0.01985 0.02141 0.02342 0.02656 0.02828 0.03051 0.03201 0.03413 0.03564 0.03823 0.04004 0.04097 0.04255 0.04367 0.04467 0.04508 0.04613 0.04627 0.04804 0.04908 0.04932 0.04970 0.05017 0.05409 0.05479 0.05758 0.05985 0.06300 0.06504 0.06669 0.06848 0.07192 0.07406 0.07815 0.08492 0.08676 0.09271 0.09440 0.09853 0.09934 0.10129 0.10258 0.10490 0.10514 0.10877 0.10935 0.11662 0.11710 0.12265 0.12601 0.12850 0.13146 0.13790 0.14631 0.14730 0.15591 0.16036 0.16726 0.17760 0.18051 0.18603 0.20459 0.20688 0.21316 0.22805 0.23292 0.24021 0.24364 0.25229 0.25996 0.26550 0.27555 0.28704 0.29319 0.29765 0.30232 0.30664 0.30882 0.31519 0.31801 0.32233 0.32312 0.32438 0.32745 0.32837 0.33037 0.33470 0.34021 0.34143 0.34617 0.34750 0.35194 0.35383 0.35409 0.35448 0.35571 0.35595 0.35645 0.35745 0.36350 0.36713 0.37164 0.37637 0.38125 0.38257 0.39468 0.42198 0.42579 0.42979 0.45209 0.46845 0.52131 0.52139 0.55126 0.72242 0.81570 0.92209 1.27465 2.825414902e-11 0.00000000e+00 Linear search 1 2 0.00019926 0.00000012 0.00000008 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 2.53193 2.52635 2.04528 2.59006 3.37407 2.59514 2.04191 2.57914 2.04108 3.92447 1.87956 2.66411 2.86206 2.06779 2.06542 2.86713 2.06360 2.05810 2.82031 2.81745 2.81856 4.37033 2.05327 2.05260 2.05291 2.05316 2.05408 2.05114 2.05047 2.05268 2.05222 4.16450 4.26774 4.32871 1.92556 2.73797 2.74531 2.84676 2.08761 2.06829 2.84101 2.06830 2.08348 2.68339 2.07357 2.07576 2.68680 2.07162 2.07469 1.82004 1.81966 2.22868 2.23108 1.99427 2.15306 2.13585 1.80948 2.04596 2.25113 1.90661 2.12221 2.25436 1.88613 2.27358 2.12347 1.82829 2.20441 2.22393 1.83608 1.97952 1.93019 1.89455 1.86821 1.93649 1.85072 2.01118 1.91698 1.94873 1.85038 1.83448 1.89592 1.88497 1.94003 1.92655 1.90558 1.89319 1.91262 2.70097 1.89984 1.89623 1.89643 1.92374 1.92290 1.92411 1.88955 1.89857 1.90798 1.92319 1.91939 1.92462 1.91375 1.89493 1.89189 1.92443 1.91452 1.92390 2.58183 2.53588 2.55110 1.14379 1.90410 1.89198 1.96380 1.92801 1.96820 1.90020 1.90241 1.91492 1.84817 1.95727 1.89185 1.96362 1.91011 1.88388 1.85392 1.89200 1.92045 1.91302 1.94027 1.93252 1.86565 1.14662 2.40975 2.47636 1.91014 1.90506 1.91513 1.93219 1.92985 1.87101 2.46165 1.87911 2.13855 1.88153 1.78927 1.79288 2.70099 2.95554 3.28268 0.00071 2.59369 -3.13842 -0.54544 -0.00268 -2.91229 3.13647 0.22686 0.00160 3.13815 -2.50080 0.63575 0.67194 3.08508 -0.00328 3.13483 -3.13934 -0.00123 0.00352 2.90964 -3.13495 -0.22883 2.95744 -0.17803 0.09959 -3.03588 -1.55884 0.54003 2.56351 -1.51849 0.56933 2.67364 2.63102 -1.56435 0.53996 0.61928 2.70710 -1.47178 3.02620 0.93620 -1.18993 0.90204 -1.18797 2.96909 -1.10412 3.08906 0.96293 2.06438 -2.03534 -0.07157 -1.06862 3.11936 1.02570 1.04299 -1.05222 3.13730 3.12633 1.03112 -1.06254 3.09001 1.00010 -1.10241 1.01231 -1.07760 3.10308 -1.05895 3.13433 1.03181 1.09241 -1.01112 -3.10115 -3.12875 1.05090 -1.03913 -1.04984 3.12982 1.03979 2.49320 -0.27087 1.80723 -2.34871 0.37346 -2.20911 -1.69540 2.00522 2.46567 -0.11689 -0.28350 2.19667 0.21193 -2.20218 3.02313 0.60902 2.31455 -0.48888 -0.94637 1.18719 -3.05020 -3.04675 -0.91319 1.13261 1.00651 3.11718 -1.12118 3.11386 -1.05866 0.98617 3.13646 -1.02154 1.02529 0.96473 3.08992 -1.14644 -1.05172 1.07347 3.12030 -2.08333 -0.07771 0.06456 2.07018 2.12354 -2.15403 1.16474 -3.00136 -0.95580 -0.93535 1.18174 -3.05589 -2.94584 -0.82875 1.21681 -0.10598 -2.27477 1.96126 3.12406 1.01107 -1.06006 0.52265 -1.56382 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-0.00002 -0.00003 -0.00002 -0.00004 0.00077 0.00075 0.00075 0.00001 0.00003 0.00002 -0.00000 0.00001 0.00000 0.00003 0.00004 0.00003 -0.00006 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00006 -0.00006 -0.00007 -0.00021 -0.00019 -0.00019 -0.00021 -0.00020 -0.00020 -0.00021 -0.00019 -0.00019 -0.00052 -0.00060 -0.00061 -0.00059 0.00073 -0.00030 0.00072 -0.00031 0.00073 -0.00029 0.00074 -0.00008 -0.00083 0.00004 -0.00015 0.00073 -0.00008 -0.00064 0.00004 0.00009 0.00007 0.00000 0.00006 0.00003 0.00007 0.00006 0.00006 0.00011 0.00010 0.00010 -0.00011 -0.00012 -0.00013 -0.00016 -0.00017 -0.00018 -0.00015 -0.00016 -0.00017 0.00068 -0.00063 0.00070 -0.00061 0.00070 -0.00061 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 0.00004 0.00003 0.00003 0.00044 0.00042 0.00044 -0.00003 -0.00002 -0.00001 -0.00017 -0.00019 -0.00018 0.00027 0.00029 0.00029 2.53193 2.52634 2.04528 2.59007 3.37410 2.59514 2.04191 2.57914 2.04108 3.92451 1.87956 2.66411 2.86207 2.06779 2.06542 2.86712 2.06360 2.05810 2.82029 2.81745 2.81856 4.37003 2.05326 2.05260 2.05292 2.05316 2.05410 2.05114 2.05046 2.05268 2.05222 4.16433 4.26801 4.32855 1.92556 2.73796 2.74529 2.84676 2.08762 2.06829 2.84101 2.06830 2.08348 2.68339 2.07357 2.07576 2.68680 2.07162 2.07468 1.82004 1.81966 2.22868 2.23108 1.99427 2.15307 2.13584 1.80948 2.04599 2.25113 1.90661 2.12220 2.25436 1.88613 2.27358 2.12347 1.82829 2.20439 2.22394 1.83608 1.97950 1.93019 1.89453 1.86822 1.93651 1.85073 2.01118 1.91694 1.94876 1.85039 1.83448 1.89593 1.88498 1.94002 1.92654 1.90558 1.89319 1.91264 2.70096 1.89982 1.89623 1.89643 1.92373 1.92291 1.92412 1.88955 1.89859 1.90799 1.92318 1.91939 1.92461 1.91375 1.89492 1.89190 1.92442 1.91452 1.92391 2.58204 2.53584 2.55134 1.14379 1.90412 1.89199 1.96380 1.92799 1.96822 1.90018 1.90244 1.91491 1.84815 1.95727 1.89184 1.96363 1.91010 1.88389 1.85392 1.89201 1.92044 1.91303 1.94026 1.93253 1.86564 1.14661 2.40942 2.47602 1.91014 1.90506 1.91515 1.93218 1.92985 1.87101 2.46150 1.87911 2.13879 1.88153 1.78927 1.79287 2.70101 2.95554 3.28269 0.00070 2.59372 -3.13844 -0.54543 -0.00268 -2.91227 3.13649 0.22690 0.00160 3.13817 -2.50085 0.63571 0.67194 3.08514 -0.00328 3.13483 -3.13935 -0.00124 0.00352 2.90962 -3.13495 -0.22884 2.95755 -0.17791 0.09972 -3.03575 -1.55864 0.54023 2.56372 -1.51859 0.56921 2.67352 2.63092 -1.56447 0.53984 0.61914 2.70695 -1.47193 3.02614 0.93615 -1.19000 0.90202 -1.18797 2.96906 -1.10415 3.08904 0.96289 2.06515 -2.03460 -0.07082 -1.06860 3.11939 1.02572 1.04298 -1.05221 3.13730 3.12635 1.03116 -1.06252 3.08995 1.00004 -1.10248 1.01226 -1.07765 3.10302 -1.05901 3.13426 1.03175 1.09220 -1.01132 -3.10134 -3.12897 1.05070 -1.03933 -1.05004 3.12963 1.03960 2.49268 -0.27147 1.80662 -2.34930 0.37418 -2.20941 -1.69468 2.00491 2.46641 -0.11719 -0.28276 2.19659 0.21110 -2.20214 3.02298 0.60974 2.31448 -0.48952 -0.94633 1.18728 -3.05014 -3.04674 -0.91313 1.13264 1.00659 3.11724 -1.12113 3.11398 -1.05856 0.98626 3.13635 -1.02166 1.02516 0.96457 3.08975 -1.14662 -1.05186 1.07331 3.12013 -2.08265 -0.07834 0.06526 2.06957 2.12424 -2.15464 1.16476 -3.00135 -0.95579 -0.93532 1.18176 -3.05587 -2.94580 -0.82872 1.21684 -0.10554 -2.27435 1.96170 3.12403 1.01105 -1.06007 0.52249 -1.56401 2.60336 -3.07124 1.11135 -0.95958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000882 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.497172e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 3 3 4 4 6 9 10 11 11 11 12 12 12 15 15 15 16 18 18 18 19 19 19 20 20 20 21 25 25 30 31 31 32 32 32 33 33 33 34 34 34 37 37 37 40 43 48 48 2 6 8 3 9 4 5 6 7 48 10 11 12 13 14 15 16 17 18 19 20 42 21 22 23 24 25 26 27 28 29 35 35 39 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 49 50 1.3398 1.3369 1.0823 1.3706 1.7855 1.3733 1.0805 1.3648 1.0801 2.0767 0.9946 1.4098 1.5145 1.0942 1.093 1.5172 1.092 1.0891 1.4924 1.4909 1.4915 2.3127 1.0865 1.0862 1.0864 1.0865 1.087 1.0854 1.0851 1.0862 1.086 2.2038 2.2584 2.2907 1.019 1.4489 1.4528 1.5064 1.1047 1.0945 1.5034 1.0945 1.1025 1.42 1.0973 1.0984 1.4218 1.0963 1.0979 0.9631 0.9629 1.1794 1.1806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 2 2 6 1 1 3 2 2 4 3 3 6 1 1 4 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 12 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 18 19 19 35 30 30 32 31 31 31 34 34 35 31 31 31 37 37 38 32 32 32 40 40 41 21 21 25 33 33 33 43 43 44 25 34 16 37 6 6 49 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 25 25 25 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 37 37 37 37 37 37 39 40 42 43 48 48 48 6 8 8 3 9 9 4 5 5 6 7 7 4 48 48 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 42 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 35 35 39 39 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 25 32 32 43 44 45 44 45 45 33 46 34 47 49 50 50 114.2632 123.3614 122.3753 103.6755 117.225 128.9803 109.2406 121.5935 129.1652 108.0672 130.2664 121.6661 104.7531 126.3033 127.4218 105.1999 113.4182 110.5916 108.5495 107.0404 110.9529 106.0384 115.2324 109.8349 111.6541 106.0192 105.108 108.6281 108.0011 111.1557 110.3833 109.1819 108.4718 109.5849 154.7541 108.8528 108.6459 108.6577 110.222 110.174 110.2432 108.2631 108.7801 109.3195 110.1908 109.9731 110.2724 109.6496 108.5714 108.3975 110.262 109.6937 110.2316 147.9277 145.2952 146.1675 65.5341 109.0967 108.4022 112.5175 110.4666 112.7693 108.8733 109.0 109.7167 105.8925 112.1431 108.3947 112.5073 109.4414 107.9386 106.2219 108.4036 110.0339 109.6081 111.1692 110.7253 106.8939 65.6966 138.0686 141.8851 109.4432 109.152 109.7291 110.7061 110.572 107.201 141.0422 107.6651 122.53 107.8038 102.5177 102.7245 154.7554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A95 2 9 10 13 -1 169.3398 -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 6 6 8 8 2 2 8 8 1 1 9 9 1 3 2 2 5 5 3 3 7 7 1 1 4 4 9 9 9 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 11 15 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 12 15 22 23 15 15 24 24 26 26 18 18 19 19 39 39 19 35 30 30 30 33 33 33 30 30 30 32 32 32 31 31 31 35 35 35 36 36 36 31 31 34 34 36 36 31 31 31 38 38 38 39 39 39 31 37 38 32 41 42 32 40 41 33 44 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 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 15 16 18 18 18 19 19 19 19 19 19 21 21 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 37 37 2 2 2 2 6 6 6 6 3 3 3 3 10 10 4 4 4 4 6 6 6 6 48 48 48 48 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 42 21 21 21 25 25 25 25 25 25 35 35 35 35 35 35 39 39 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 37 37 37 37 37 37 37 37 37 39 39 39 40 40 40 42 42 42 43 43 3 9 3 9 4 48 4 48 4 5 4 5 11 11 6 7 6 7 1 48 1 48 49 50 49 50 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 42 42 42 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 34 35 35 35 35 39 35 39 35 39 25 32 21 32 21 32 33 33 34 35 36 34 35 36 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 21 25 21 25 21 25 43 44 45 43 44 45 43 44 45 25 25 25 46 46 46 16 16 16 47 47 0.0404 148.6073 -179.8182 -31.2513 -0.1538 -166.8618 179.7064 12.9984 0.0918 179.803 -143.2855 36.4257 38.4992 176.7622 -0.1882 179.6124 -179.871 -0.0704 0.2019 166.7102 -179.6193 -13.111 169.4489 -10.2003 5.7063 -173.9429 -89.3151 30.9414 146.8784 -87.0028 32.6204 153.1885 150.7464 -89.6304 30.9377 35.482 155.1052 -84.3267 173.3886 53.6402 -68.1782 51.6829 -68.0655 170.1161 -63.2614 176.9902 55.1719 118.2805 -116.6166 -4.1007 -61.2272 178.7262 58.7683 59.7587 -60.2879 179.7541 179.1252 59.0786 -60.8793 177.0445 57.3017 -63.1635 58.0011 -61.7417 177.7931 -60.6734 179.5838 59.1186 62.5905 -57.9331 -177.6828 -179.2644 60.212 -59.5377 -60.1512 179.3253 59.5756 142.8496 -15.5195 103.5464 -134.5712 21.3974 -126.5726 -97.1394 114.8906 141.2726 -6.6975 -16.2435 125.8599 12.1429 -126.1755 173.2125 34.8941 132.6142 -28.0108 -54.223 68.0209 -174.7636 -174.5658 -52.3218 64.8936 57.669 178.6012 -64.2391 178.4113 -60.6565 56.5032 179.7058 -58.5299 58.7449 55.275 177.0393 -65.6859 -60.2591 61.5052 178.78 -119.3658 -4.4526 3.6991 118.6123 121.6701 -123.4167 66.7346 -171.9651 -54.7635 -53.5918 67.7085 -175.0898 -168.784 -47.4837 69.718 -6.072 -130.3348 112.372 178.9955 57.93 -60.737 29.9458 -89.6003 149.1721 -175.9845 63.6593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.332505 0.000000 2.135490 1.372114 0.000000 2.161306 2.241412 1.370241 0.000000 3.166004 2.144296 1.079698 2.213270 0.000000 1.338427 2.227179 2.195994 1.363888 3.251901 0.000000 3.187971 3.299831 2.234682 1.078348 2.760205 2.137999 0.000000 1.080440 2.139904 3.184942 3.196565 4.176439 2.123063 4.176027 0.000000 2.674521 1.799396 2.872977 3.915612 3.192760 3.819202 4.936465 2.913920 0.000000 3.509876 2.778261 3.847560 4.873840 4.092718 4.701129 5.887369 3.532279 0.992213 0.000000 3.620075 3.308762 4.608822 5.440271 5.069975 4.931958 6.506354 3.225386 1.932506 1.409926 0.000000 3.622001 3.793966 5.064032 5.578213 5.725315 4.803339 6.599322 2.963975 2.801916 2.447544 1.512943 0.000000 3.254777 3.029258 4.379355 5.160584 4.909791 4.590900 6.238361 2.804022 2.151698 2.068666 1.094713 2.106967 0.000000 4.692495 4.306105 5.575930 6.485533 5.929307 6.013065 7.551134 4.265454 2.795381 2.038458 1.092858 2.161387 1.746923 0.000000 4.982306 5.098345 6.273919 6.793569 6.850081 6.067036 7.765846 4.371986 3.877540 3.259657 2.564423 1.516837 3.423245 2.703176 0.000000 2.934329 3.261335 4.402489 4.760488 5.142639 3.971415 5.731251 2.394800 2.619836 2.567243 2.146544 1.092045 2.616985 3.038812 2.097112 0.000000 3.858001 4.281034 5.592129 5.962734 6.353216 5.004518 6.977650 2.963465 3.586427 3.350407 2.161844 1.089005 2.304662 2.653789 2.086367 1.770215 0.000000 5.369686 5.782688 6.861889 7.113248 7.560292 6.238628 7.994102 4.684577 4.897590 4.468119 3.824829 2.430680 4.524719 4.129287 1.492608 2.530562 2.625187 0.000000 5.397797 5.225184 6.225275 6.887671 6.611194 6.421254 7.808503 5.058656 3.780623 3.039857 2.980833 2.480846 4.039843 3.052515 1.490555 2.737554 3.381025 2.430474 0.000000 6.092890 6.158694 7.421288 8.025116 7.955465 7.268847 9.039432 5.384446 4.818909 4.069292 3.108305 2.473407 3.844611 2.726234 1.491508 3.378749 2.606281 2.425783 2.433815 0.000000 4.892465 5.363406 6.297870 6.431980 7.016533 5.597854 7.238446 4.338517 4.685943 4.419731 4.039723 2.656638 4.717150 4.568574 2.110153 2.285279 3.016529 1.086811 2.640877 3.368934 0.000000 6.415384 6.765297 7.810716 8.088610 8.453503 7.260679 8.944302 5.762819 5.759277 5.226309 4.650090 3.379316 5.438126 4.780528 2.108752 3.548869 3.597381 1.086054 2.658314 2.627675 1.781791 0.000000 5.414340 6.008144 7.147999 7.294533 7.940211 6.267775 8.181534 4.570073 5.310508 4.968472 4.085014 2.622048 4.563763 4.399419 2.108606 2.810627 2.348207 1.086349 3.370964 2.658050 1.782578 1.782367 0.000000 6.419333 6.287529 7.245584 7.867173 7.610789 7.389817 8.751137 6.050685 4.852510 4.091639 4.004228 3.410897 5.057869 3.926353 2.101622 3.676449 4.174213 2.618726 1.086602 2.660626 2.936594 2.379672 3.619109 0.000000 4.878290 4.714313 5.559632 6.143551 5.948252 5.759095 6.997740 4.693289 3.465159 2.937817 3.215211 2.669150 4.210388 3.596695 2.105892 2.477735 3.657527 2.668427 1.086168 3.372733 2.414608 3.035186 3.646964 1.782754 0.000000 5.531618 5.124058 6.133867 6.983708 6.385387 6.647705 7.938511 5.275807 3.461275 2.558409 2.658045 2.745204 3.749532 2.484933 2.114437 3.181299 3.685830 3.375249 1.085240 2.648050 3.647337 3.634485 4.196894 1.780035 1.781326 0.000000 6.188893 6.049365 7.319585 8.082268 7.743540 7.445779 9.125958 5.568533 4.551379 3.705004 2.785528 2.726965 3.522871 2.065049 2.116620 3.731500 2.983800 3.373209 2.663023 1.085132 4.198602 3.620404 3.651728 3.017615 3.646691 2.413737 0.000000 6.146424 6.387417 7.702080 8.199409 8.333643 7.305866 9.217852 5.298822 5.255184 4.630032 3.443393 2.674090 3.913210 3.142325 2.108016 3.601443 2.340528 2.645875 3.373404 1.086045 3.644564 2.964920 2.412993 3.642780 4.190262 3.644107 1.783002 0.000000 7.013068 7.073736 8.285241 8.874700 8.788602 8.137685 9.859934 6.329970 5.683423 4.886074 4.089458 3.407022 4.897951 3.663471 2.103472 4.177234 3.588722 2.633078 2.645015 1.086191 3.616839 2.366048 2.996629 2.406847 3.640296 2.971077 1.774251 1.782320 0.000000 2.754525 2.586188 3.021029 3.420635 3.547386 3.277599 4.208471 3.128168 2.424409 2.825730 3.558315 3.344826 4.012448 4.500747 4.003984 2.448579 4.178880 4.359824 3.703337 5.405791 3.644032 5.151808 4.938360 4.581194 2.806204 3.973211 5.572831 5.889882 6.030631 0.000000 3.553694 3.435536 3.557548 3.773900 3.972244 3.777738 4.352703 3.983950 3.368642 3.706543 4.502650 4.179107 5.019323 5.389318 4.601647 3.248556 5.017060 4.757238 4.118416 6.051288 3.901260 5.421840 5.421786 4.833916 3.085809 4.489307 6.288868 6.591104 6.548058 1.019255 0.000000 4.205103 4.461340 4.740394 4.689923 5.307789 4.359313 5.208249 4.347413 4.354043 4.538337 5.007846 4.243468 5.585251 5.853781 4.374977 3.269432 4.949771 4.078603 4.047675 5.861155 3.061821 4.635864 4.730990 4.553844 3.027724 4.732269 6.335742 6.331518 6.216990 2.028528 1.448654 0.000000 4.677270 4.205381 4.242565 4.757771 4.311488 5.013420 5.285768 5.144455 3.702125 3.821364 4.884306 4.813617 5.567445 5.578748 4.977266 4.098352 5.801155 5.340783 4.071846 6.320442 4.607196 5.819817 6.180665 4.656678 3.061811 4.248418 6.416433 7.048975 6.692862 2.024263 1.452413 2.420009 0.000000 3.678875 4.373136 4.727959 4.346709 5.533600 3.653859 4.850118 3.649928 4.664690 4.991491 5.146787 4.178694 5.493006 6.090851 4.572754 3.124449 4.583581 4.035327 4.729338 6.016076 3.009972 4.764712 4.352813 5.307955 3.879998 5.474985 6.600492 6.232562 6.485307 2.589839 2.423801 1.506966 3.741532 0.000000 4.735624 4.942536 5.441621 5.554726 5.981959 5.129098 6.176580 4.686382 4.452854 4.395370 4.733139 3.841868 5.465380 5.435013 3.620097 3.042710 4.587999 3.257471 3.200806 5.063960 2.293475 3.666948 4.059407 3.556965 2.239077 4.016680 5.601574 5.609688 5.291520 2.474712 2.140116 1.104313 2.693078 2.140842 0.000000 5.110250 5.338762 5.408207 5.249282 5.884308 5.064062 5.582052 5.339267 5.311453 5.504728 6.064938 5.316557 6.660460 6.882769 5.327580 4.358945 6.019649 4.919245 4.867740 6.793562 3.877579 5.326701 5.599489 5.220586 3.828500 5.563289 7.290894 7.298381 7.045374 2.924664 2.076561 1.094279 2.685000 2.139216 1.753950 0.000000 4.762520 3.921024 3.716457 4.526283 3.425628 5.114114 5.025433 5.424412 3.472147 3.717128 5.024322 5.380546 5.577097 5.672194 5.771547 4.786259 6.378942 6.412423 4.860050 6.988882 5.794687 6.964697 7.199955 5.559610 4.011943 4.712509 6.866083 7.726805 7.468753 2.652033 2.453532 3.757998 1.504064 4.875149 4.113313 4.059687 0.000000 5.531104 5.148984 5.014711 5.357692 5.040411 5.676947 5.710804 6.023219 4.786664 4.909929 5.943639 5.759418 6.637799 6.622397 5.791257 4.995273 6.720819 5.968578 4.830602 7.149882 5.150521 6.335019 6.838819 5.243479 3.797450 5.102061 7.317543 7.892932 7.416316 2.919082 2.074198 2.638679 1.094321 4.043841 2.975471 2.434460 2.131869 0.000000 5.120853 4.640392 4.943310 5.573013 5.029100 5.673902 6.212322 5.406362 3.717380 3.544111 4.527859 4.432285 5.374515 5.057799 4.316806 3.902404 5.475822 4.774303 3.203144 5.568491 4.183263 5.123363 5.713615 3.683089 2.264422 3.364532 5.646986 6.395216 5.835509 2.432425 2.135971 2.722148 1.102058 4.096248 2.527923 3.097958 2.122451 1.755864 0.000000 4.901339 5.701725 6.128569 5.678771 6.951526 4.869310 6.118541 4.664532 5.866337 6.057839 6.018001 4.802873 6.414626 6.861590 4.883412 3.886362 5.044558 3.928048 5.165413 6.223151 2.912152 4.458137 4.139441 5.512215 4.440521 6.081098 6.987990 6.352168 6.525002 3.884829 3.653835 2.374880 4.792499 1.419188 2.563675 2.648090 6.083108 4.930450 4.971661 0.000000 3.610932 4.361136 4.430846 3.778820 5.248825 3.191412 4.085221 3.802542 5.032740 5.533611 5.794840 4.983078 6.003114 6.807015 5.558354 3.898446 5.346477 5.095927 5.696169 6.997680 4.092558 5.855176 5.340389 6.329545 4.803137 6.354982 7.523589 7.178631 7.526018 2.944553 2.685195 2.145241 4.058833 1.096765 3.053826 2.466161 5.011524 4.261961 4.655115 2.083190 0.000000 2.874733 3.689737 4.302820 4.032234 5.197908 3.126899 4.724066 2.645288 3.969781 4.309561 4.272629 3.288816 4.514867 5.247340 3.933248 2.237141 3.594939 3.554395 4.339288 5.320526 2.689636 4.457809 3.729191 5.056746 3.640604 5.011934 5.864060 5.440784 5.926529 2.368582 2.648754 2.144018 4.000607 1.099616 2.526701 3.050182 4.958665 4.556606 4.251337 2.080200 1.764005 0.000000 4.987579 4.209855 3.532497 4.108955 3.102608 4.983930 4.318079 5.833822 4.332316 4.810615 6.080075 6.403218 6.463939 6.832873 6.946229 5.677448 7.318962 7.458725 6.156377 8.229566 6.726803 8.070680 8.171892 6.869414 5.241755 6.077656 8.147733 8.890393 8.754689 3.308111 2.939403 4.242488 2.388702 5.185952 4.882151 4.335591 1.421490 2.572821 3.317841 6.445550 5.018590 5.396133 0.000000 5.758212 4.834146 4.677565 5.574411 4.248384 6.185125 6.054899 6.369993 4.119954 4.164347 5.515633 5.974327 6.161924 5.991540 6.183064 5.514431 7.022832 6.915087 5.076530 7.283396 6.382626 7.345784 7.782726 5.649557 4.335710 4.796712 7.072283 8.120316 7.665748 3.596526 3.383140 4.544075 2.131964 5.790250 4.721869 4.757238 1.096233 2.516482 2.349171 6.908757 6.005977 5.894407 2.078741 0.000000 4.098430 3.087714 3.076665 4.118274 2.790338 4.650205 4.788208 4.745549 2.502224 2.819726 4.173163 4.748026 4.636126 4.827555 5.332341 4.263510 5.716309 6.148742 4.573493 6.464135 5.648627 6.800169 6.850961 5.417579 3.864360 4.285044 6.241722 7.147446 7.063368 2.426509 2.664465 4.039068 2.142141 4.945077 4.341581 4.586624 1.097934 3.043081 2.529536 6.224484 5.121689 4.783795 2.079326 1.765501 0.000000 4.963297 5.938978 6.372545 5.772083 7.278669 4.820496 6.170709 4.641819 6.292295 6.551750 6.378932 5.127308 6.637812 7.249878 5.349450 4.239951 5.180540 4.337706 5.838472 6.609902 3.432396 4.930545 4.311476 6.226237 5.191754 6.740296 7.404683 6.586498 6.970370 4.471543 4.352081 3.208984 5.599150 1.942393 3.467629 3.506944 6.805286 5.780579 5.829425 0.963107 2.297583 2.333882 7.087730 7.689250 6.867050 0.000000 5.291637 4.351159 3.550223 4.278170 2.851178 5.306759 4.448918 6.199702 4.520670 5.036363 6.356754 6.874609 6.655027 7.062142 7.507036 6.228486 7.777527 8.145712 6.726036 8.713833 7.477487 8.787262 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0.2789821 0.1901714 0.1612807 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= 946 945 945 945 946 MxSgAt= 50 MxSgA2= 50. 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= 945 944 944 945 945 MxSgAt= 50 MxSgA2= 50. 1 Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Direct CPHF calculation. 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. 15167 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 147 vectors produced by pass 0 Test12= 6.64D-14 1.00D-09 XBig12= 2.74D-01 1.16D-01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 6.64D-14 1.00D-09 XBig12= 1.13D-01 9.05D-02. 147 vectors produced by pass 2 Test12= 6.64D-14 1.00D-09 XBig12= 1.28D-03 2.58D-03. 147 vectors produced by pass 3 Test12= 6.64D-14 1.00D-09 XBig12= 2.88D-05 3.84D-04. 147 vectors produced by pass 4 Test12= 6.64D-14 1.00D-09 XBig12= 2.72D-07 2.96D-05. 143 vectors produced by pass 5 Test12= 6.64D-14 1.00D-09 XBig12= 7.70D-10 1.24D-06. 61 vectors produced by pass 6 Test12= 6.64D-14 1.00D-09 XBig12= 1.83D-12 5.54D-08. 4 vectors produced by pass 7 Test12= 6.64D-14 1.00D-09 XBig12= 5.68D-15 3.21D-09. 3 vectors produced by pass 8 Test12= 6.64D-14 1.00D-09 XBig12= 2.43D-14 9.55D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 946 with 153 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 352.874 -8.577 344.690 -22.644 -15.583 285.362 1.00779715e+01 1.74242498e-01 -2.12629630e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 6 7 6 6 1 7 1 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 1 1 1 1 1 7 6 6 6 1 1 6 1 1 8 1 1 8 1 1 1 1 6 8 8 -0.000007437 -0.000010324 0.000007456 -0.000009676 -0.000005784 0.000006745 0.000009319 -0.000005039 -0.000018042 -0.000000282 -0.000012625 0.000011018 0.000001396 -0.000004254 -0.000005718 -0.006117624 -0.015917825 0.008398335 0.000000286 -0.000000981 0.000000573 -0.000001873 -0.000004536 0.000006757 0.000025809 -0.000001281 -0.000006015 -0.000022558 -0.000000497 -0.000003436 -0.000001022 -0.000026250 -0.000002894 0.000023542 -0.000000925 0.000017926 0.000000642 -0.000010615 0.000003420 -0.000004067 -0.000012474 -0.000004981 -0.000028943 0.000010819 -0.000008635 0.000000790 -0.000000825 -0.000001678 -0.000005660 -0.000008412 0.000009552 -0.000004205 -0.000007571 0.000012668 0.000001202 -0.000015077 -0.000014665 0.000009346 -0.000006817 0.000000215 -0.000004924 0.000000598 0.000003839 -0.000002067 0.000003866 0.000006969 -0.000000197 0.000000688 0.000010144 0.000001734 0.000000935 -0.000005320 0.000008225 0.000003821 0.000007083 -0.000000139 -0.000000201 -0.000006659 0.000002025 -0.000010926 0.000002686 -0.000003494 -0.000008760 0.000008165 -0.000001363 -0.000006594 0.000002136 0.000003300 0.000003170 -0.000007687 0.000003492 0.000006401 0.000006695 -0.000008586 -0.000007288 -0.000028364 -0.000003239 -0.000005496 -0.000017113 0.000004415 0.000007878 0.000007154 0.000011664 0.000040102 0.000012461 0.000002445 0.000014489 0.000004228 0.000019538 0.000002857 -0.000020245 0.000003002 0.000017061 -0.000012278 -0.000000699 0.000004160 0.000000057 -0.000002434 0.000014101 0.000008515 0.000001611 0.000012030 0.000008939 -0.000007668 0.000001008 0.000005911 -0.000010438 0.000003408 -0.000008777 0.000000060 0.000002748 -0.000017168 0.000001715 -0.000000182 -0.000010864 0.000000061 0.000011434 0.000013046 0.000003482 0.000002642 -0.000016915 0.006112675 0.015917338 -0.008382022 -0.000002660 0.000007938 0.000006132 -0.000000519 0.000002065 0.000010649 0.015917825 0.002194438 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -1107.63909996726 -1107.63910169641 -0.000001729151 -1107.63910168765 0.000000008762 -1107.63910170696 -0.000000019310 -1107.63910170733 -0.000000000373 -1107.63910170753 -0.000000000196 -1107.63910171 6 1.103132441446e+03 -6.707034894445e+03 2.437596982384e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762070170 LenY= 14761147610 Requested convergence on RMS density matrix=1.00D-08 within 32 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. (Enter /apps/gaussian/g16c02/g16/l716.exe) PT665141.400S 2025-06-21T00:09:55.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 10 11 12 15 18 19 20 31 32 33 34 37 40 43 48 49 50 C N C C N O C C N C C C N C C C C O O C O O 0.439430 -0.702397 0.096270 0.110348 -0.398128 -0.279702 0.273358 0.134727 0.152963 0.220217 0.192550 0.222795 -0.337838 0.165817 0.188803 0.271190 0.230610 -0.273005 -0.259711 0.788995 -0.616923 -0.620370 -0.00000 -18.98247 -18.98197 -18.96389 -18.95913 -18.95084 -14.30599 -14.15349 -14.14869 -14.14116 -10.19154 -10.09918 -10.09858 -10.09295 -10.09236 -10.09170 -10.08465 -10.08390 -10.06189 -10.06182 -10.06163 -10.03687 -10.03596 -1.07355 -1.02283 -0.99303 -0.99057 -0.98864 -0.97831 -0.93341 -0.86836 -0.78819 -0.73525 -0.71749 -0.70798 -0.70783 -0.66851 -0.66103 -0.62956 -0.57228 -0.56337 -0.55869 -0.52028 -0.51340 -0.50227 -0.49318 -0.48825 -0.47985 -0.47824 -0.47739 -0.46699 -0.45406 -0.44280 -0.43684 -0.42948 -0.42148 -0.41603 -0.41397 -0.40932 -0.40665 -0.39037 -0.38004 -0.37710 -0.37042 -0.36853 -0.36542 -0.36448 -0.36356 -0.36257 -0.35687 -0.35222 -0.34815 -0.34162 -0.33209 -0.32246 -0.30234 -0.30129 -0.29365 -0.29076 -0.28554 -0.25648 -0.24281 -0.23831 -0.23687 -0.22832 -0.22221 -0.19608 -0.18369 0.01365 0.02381 0.02922 0.03804 0.04606 0.04811 0.04960 0.05497 0.06153 0.06552 0.07055 0.07377 0.07888 0.08368 0.08808 0.08996 0.09693 0.10207 0.10284 0.10855 0.11081 0.11801 0.12184 0.12484 0.13044 0.13203 0.13593 0.14332 0.14589 0.14919 0.15489 0.15670 0.16231 0.16357 0.16617 0.17066 0.17573 0.18041 0.18265 0.19598 0.20188 0.20264 0.20751 0.21752 0.21903 0.22254 0.22881 0.23368 0.23835 0.24381 0.24962 0.25613 0.26440 0.26522 0.26845 0.27420 0.27900 0.28521 0.28768 0.29051 0.29246 0.30177 0.30364 0.30796 0.31303 0.31789 0.32453 0.32684 0.33884 0.34052 0.34574 0.34796 0.35290 0.35656 0.35779 0.36593 0.36620 0.37203 0.37781 0.38056 0.38256 0.38452 0.38747 0.39371 0.39521 0.40008 0.40444 0.40671 0.41038 0.41620 0.41776 0.42008 0.42316 0.42712 0.43143 0.43317 0.43424 0.43885 0.44316 0.44684 0.44824 0.45023 0.45739 0.46386 0.46581 0.46889 0.47600 0.47938 0.48301 0.48678 0.49116 0.49424 0.49923 0.49988 0.50646 0.50929 0.51761 0.52292 0.52632 0.53250 0.53664 0.54135 0.54359 0.55605 0.55765 0.56283 0.57718 0.58317 0.58479 0.58881 0.59474 0.59761 0.60004 0.61430 0.61504 0.62087 0.63324 0.63666 0.64457 0.65123 0.65163 0.65676 0.66109 0.66624 0.67520 0.68605 0.69094 0.69251 0.69676 0.70279 0.70699 0.71565 0.72092 0.72459 0.73959 0.74618 0.74680 0.75766 0.76399 0.77502 0.78957 0.79216 0.79565 0.79800 0.80841 0.82228 0.82832 0.83003 0.84125 0.84539 0.84798 0.85419 0.85661 0.85766 0.86573 0.87630 0.87687 0.88118 0.89015 0.90149 0.90784 0.91012 0.91640 0.92445 0.93175 0.93401 0.95504 0.95894 0.96781 0.97714 0.98303 0.98387 0.99158 1.00144 1.01224 1.02028 1.02871 1.03863 1.04249 1.04557 1.05413 1.06192 1.07844 1.08841 1.09684 1.10557 1.11623 1.12020 1.13210 1.14523 1.15339 1.15659 1.17082 1.17454 1.18430 1.18825 1.19792 1.20554 1.20911 1.21750 1.22822 1.24321 1.24497 1.26777 1.27332 1.27684 1.28743 1.29267 1.31518 1.33199 1.33901 1.34012 1.36954 1.37738 1.38067 1.39563 1.39908 1.40378 1.40595 1.42067 1.43380 1.43919 1.44110 1.44595 1.45542 1.46152 1.46940 1.47102 1.47930 1.48098 1.49124 1.49396 1.50170 1.50428 1.50738 1.52157 1.52441 1.52546 1.53695 1.54084 1.55320 1.56070 1.56524 1.56831 1.57445 1.57851 1.58373 1.58624 1.59118 1.59383 1.59605 1.60250 1.60909 1.61220 1.61951 1.62378 1.63129 1.63837 1.64228 1.64504 1.65596 1.66266 1.66904 1.68133 1.68306 1.69684 1.70172 1.70884 1.71451 1.72213 1.72500 1.73878 1.74456 1.74855 1.75753 1.76514 1.77399 1.78359 1.79023 1.80191 1.82138 1.83213 1.83434 1.83786 1.84910 1.85714 1.86620 1.87022 1.87405 1.88284 1.89356 1.90174 1.91826 1.92017 1.93293 1.94976 1.95625 1.96036 1.96123 1.97490 1.98090 1.98267 1.98728 1.99444 1.99813 2.00655 2.01811 2.02749 2.03825 2.04775 2.05601 2.06506 2.07730 2.08124 2.08442 2.09160 2.10682 2.10974 2.11660 2.12561 2.12936 2.13810 2.15849 2.15963 2.16800 2.17126 2.18342 2.18882 2.19611 2.21367 2.21771 2.22703 2.23922 2.25089 2.25901 2.26125 2.26550 2.27301 2.28090 2.28452 2.29585 2.30596 2.31237 2.32408 2.32667 2.33189 2.33356 2.34772 2.36417 2.37019 2.37487 2.37792 2.39234 2.39394 2.39791 2.41482 2.41999 2.42794 2.42936 2.43502 2.44194 2.44475 2.45143 2.45853 2.46217 2.47236 2.48430 2.49211 2.49600 2.50454 2.51322 2.52559 2.52987 2.53407 2.54416 2.54662 2.55399 2.56138 2.56982 2.57643 2.59043 2.59254 2.60520 2.60847 2.61979 2.63158 2.63589 2.64128 2.64766 2.65848 2.66535 2.67396 2.67993 2.68670 2.68803 2.69367 2.69647 2.70778 2.71054 2.71731 2.72197 2.73291 2.75029 2.75704 2.76572 2.77195 2.77992 2.78506 2.78820 2.79610 2.80214 2.81049 2.81884 2.83100 2.84268 2.84466 2.85296 2.85952 2.87035 2.87592 2.87818 2.88443 2.88703 2.89612 2.91040 2.91458 2.92573 2.92682 2.93304 2.94086 2.94780 2.95571 2.95865 2.96253 2.96796 2.97384 2.97964 2.99118 2.99757 3.00306 3.00511 3.00777 3.01951 3.02950 3.04211 3.05402 3.05994 3.06756 3.07371 3.07564 3.08880 3.09446 3.10100 3.10803 3.11598 3.12365 3.13568 3.14063 3.14819 3.15055 3.15584 3.16395 3.16906 3.18388 3.18973 3.19528 3.20197 3.21080 3.21819 3.22483 3.23727 3.23993 3.24949 3.25889 3.26369 3.26715 3.27333 3.29103 3.29358 3.30122 3.30774 3.31900 3.33000 3.33610 3.34150 3.34969 3.35472 3.35904 3.36995 3.37503 3.38305 3.39008 3.39380 3.40172 3.41720 3.42033 3.42193 3.42932 3.43404 3.44276 3.45048 3.45288 3.46964 3.47586 3.48217 3.48388 3.49217 3.49459 3.50108 3.50692 3.50981 3.51980 3.53475 3.54295 3.55108 3.55623 3.57245 3.57293 3.57457 3.58533 3.58957 3.60381 3.61186 3.61521 3.62146 3.62503 3.63486 3.64235 3.64506 3.65501 3.66213 3.67413 3.69300 3.70078 3.70540 3.71243 3.72810 3.73441 3.74983 3.76684 3.77349 3.78758 3.79615 3.81265 3.82565 3.83934 3.84609 3.85885 3.87076 3.88171 3.89247 3.91750 3.91942 3.93273 3.93646 3.94061 3.95649 3.96621 3.97382 3.98912 4.00638 4.03421 4.03513 4.05547 4.06138 4.07937 4.08275 4.09689 4.11453 4.14568 4.16017 4.17573 4.18876 4.19378 4.19909 4.21185 4.21385 4.22190 4.23281 4.25711 4.27076 4.27984 4.29784 4.31213 4.32994 4.33868 4.35453 4.35824 4.37886 4.39846 4.40375 4.43252 4.44163 4.44707 4.46404 4.48375 4.48894 4.49896 4.51066 4.54446 4.55750 4.59507 4.63786 4.66497 4.70519 4.71524 4.73546 4.74987 4.77366 4.79762 4.80715 4.81413 4.82906 4.86621 4.90167 4.93002 4.95802 4.96071 4.98562 4.99835 5.01656 5.03028 5.09959 5.18937 5.23955 5.24345 5.25136 5.25801 5.26496 5.28772 5.30242 5.30547 5.32054 5.32833 5.33674 5.34484 5.34777 5.36830 5.37470 5.39247 5.39779 5.40232 5.40913 5.41142 5.42176 5.43051 5.43824 5.44746 5.44856 5.46245 5.46482 5.48431 5.50890 5.51391 5.52371 5.53745 5.55117 5.55551 5.58184 5.60028 5.60382 5.60881 5.61970 5.69846 5.72038 5.74125 5.77323 5.78458 5.79886 5.81124 5.82580 5.86162 5.87167 5.87488 5.88853 5.89318 5.89516 5.91119 5.96602 6.01009 6.02210 6.06052 6.06086 6.08642 6.09023 6.10190 6.13083 6.21711 6.25876 6.40216 6.41065 6.42717 6.43605 6.44626 6.48873 6.50598 6.55948 6.59112 6.60526 6.63596 6.65218 6.73205 6.81352 6.84757 6.85516 6.86977 6.88070 6.88723 6.89815 6.99908 7.12507 7.13387 7.17054 7.19133 7.20251 7.22544 7.31484 7.32662 7.40573 7.62797 7.64123 22.50605 22.52647 22.53308 22.56206 22.57325 22.61548 22.63217 22.64725 22.66150 22.75076 22.97951 23.05914 23.93875 32.54492 32.60930 32.66509 32.71839 44.02907 44.07332 44.12499 44.13315 44.20282 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 C N C C H N H H H O C C H H N H H C C C H H H H H H H H H H N C C C H H C H H O H H O H H H H C O O 0.309062 -0.697961 -0.007541 -0.007605 0.089113 -0.573110 0.103848 0.135940 0.362396 -0.647667 0.087031 -0.004162 0.092528 0.089700 0.138064 0.027251 0.118965 -0.152864 -0.179408 -0.151601 0.121060 0.126117 0.130464 0.133348 0.121588 0.133638 0.125294 0.126253 0.123934 0.038291 -0.370229 0.089233 0.083510 0.177647 0.019789 0.051870 0.133830 0.050193 0.036646 -0.640512 0.054113 0.024583 -0.630323 0.049568 0.046811 0.369606 0.367968 0.830490 -0.525510 -0.531249 -0.00000 9.61216171e+00 -7.80995014e-01 9.03584395e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 24.4317 -1.9851 0.2297 24.5133 -106.9576 -131.6443 -146.5849 -26.2952 -4.4005 -0.1298 21.4380 -3.2487 -18.1893 -26.2952 -4.4005 -0.1298 391.3893 45.3905 2.5233 44.5233 -9.7654 -8.1373 41.2415 -20.3634 -2.5261 35.2035 -4468.9581 -2611.1708 -1995.3953 -438.9211 -66.9494 -226.3745 -148.1948 -100.1466 56.7369 -1329.2021 -1132.6067 -832.6081 -11.2642 32.8410 28.5085 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1107.6391017 8.907E-9 2.509E-6 16.7675358,-3.3077032,-13.4598326,-19.2570052,-2.5576248,-0.5305903 C01 [X(C13H28N4O5)] 9.6275733 -0.563471 0.0640594 0.000000633 -0.000002809 -0.000001508 0.000001324 -0.000001550 0.000001348 -0.000001063 -0.000002660 -0.000002202 -0.000000230 -0.000002895 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AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;34;37;48;2;6;15;31;10;40;43;49;50;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;35;36;38;39;41;42;44;45;46;47/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3671,-.6289,-1.5824;-1.1448,.64,-1.951;-2.337,1.2655,-1.6944;-3.2258,.3529,-1.1816;-2.4765,2.3194,-1.888;-2.5988,-.8576,-1.1156;-4.249,.4797,-.8597;-.6192,-1.4082,-1.6507;.5162,1.2667,-1.761;1.4955,1.3929,-1.6414;2.078,.1775,-2.0549;2.2158,-.835,-.937;1.4755,-.2909,-2.8391;3.0486,.3936,-2.5084;3.4886,-.7253,-.1184;1.3918,-.7205,-.2296;2.2094,-1.8559,-1.3163;3.3852,-1.679,1.0249;3.6704,.6565,.4111;4.6716,-1.104,-.9442;2.534,-1.3992,1.6396;4.3015,-1.6254,1.6058;3.2487,-2.6817,.6299;4.5631,.6691,1.0303;2.7988,.9215,1.004;3.785,1.3468,-.4186;4.7724,-.4137,-1.7753;4.5276,-2.1162,-1.3112;5.5571,-1.0541,-.3175;-.5019,.9008,.3983;-.6147,1.2111,1.3622;-.0621,.2089,2.2507;.0351,2.5023,1.5074;-.6748,-1.1386,1.9707;1.0369,.1275,2.1725;-.2682,.5005,3.2853;-.5187,3.5256,.5552;-.1078,2.8472,2.5363;1.1248,2.4465,1.3497;-.099,-2.0859,2.8581;-1.7638,-1.0896,2.0955;-.4855,-1.4196,.9258;-1.867,3.814,.9021;.0963,4.4318,.6036;-.4576,3.1462,-.4732;-.5092,-2.9391,2.681;-2.2174,4.4213,.242;-3.233,-2.5537,-.0988;-4.2984,-2.2335,.2927;-2.3219,-3.2926,-.232; Gaussian 16 GINC-C0051 OSASU81 Checking optimization ES64L-G16RevC.02 144 C1[X(C13H28N4O5)] RM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2TZVP 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1628999999999 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;34;37;48;2;6;15;31;10;40;43;49;50;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;35;36;38;39;41;42;44;45;46;47/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3671,-.6289,-1.5824;-1.1448,.64,-1.951;-2.337,1.2655,-1.6944;-3.2258,.3529,-1.1816;-2.4765,2.3194,-1.888;-2.5988,-.8576,-1.1157;-4.249,.4797,-.8597;-.6192,-1.4082,-1.6507;.5162,1.2667,-1.761;1.4955,1.3929,-1.6414;2.078,.1775,-2.0549;2.2158,-.835,-.937;1.4755,-.2909,-2.8391;3.0486,.3936,-2.5084;3.4886,-.7253,-.1184;1.3918,-.7205,-.2296;2.2094,-1.8559,-1.3163;3.3852,-1.679,1.0249;3.6704,.6565,.4111;4.6716,-1.104,-.9442;2.534,-1.3992,1.6396;4.3015,-1.6254,1.6058;3.2487,-2.6817,.6299;4.5631,.6691,1.0303;2.7988,.9215,1.004;3.785,1.3468,-.4186;4.7724,-.4137,-1.7753;4.5276,-2.1162,-1.3112;5.5571,-1.0541,-.3175;-.5019,.9008,.3983;-.6147,1.2111,1.3622;-.0621,.2089,2.2507;.0351,2.5023,1.5074;-.6748,-1.1386,1.9707;1.0369,.1275,2.1725;-.2682,.5005,3.2853;-.5187,3.5256,.5552;-.1078,2.8472,2.5363;1.1248,2.4465,1.3497;-.099,-2.0859,2.8581;-1.7638,-1.0896,2.0955;-.4855,-1.4196,.9258;-1.867,3.814,.9021;.0963,4.4318,.6036;-.4576,3.1462,-.4732;-.5092,-2.9391,2.681;-2.2174,4.4213,.242;-3.233,-2.5537,-.0988;-4.2984,-2.2335,.2927;-2.3219,-3.2926,-.232; Checking optimization 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 12 14 12 12 1 14 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 1 14 12 12 12 1 1 12 1 1 16 1 1 16 1 1 1 1 12 16 16 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 0 2 0 0 1 2 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 2 0 0 0 1 1 0 1 1 0 1 1 0 1 1 1 1 0 0 0 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "run.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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 3 3 4 4 6 9 10 11 11 11 12 12 12 15 15 15 16 18 18 18 19 19 19 20 20 20 21 25 25 30 31 31 32 32 32 33 33 33 34 34 34 37 37 37 40 43 48 48 2 6 8 3 9 4 5 6 7 48 10 11 12 13 14 15 16 17 18 19 20 42 21 22 23 24 25 26 27 28 29 35 35 39 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 49 50 1.3398 1.3369 1.0823 1.3706 1.7855 1.3733 1.0805 1.3648 1.0801 2.0767 0.9946 1.4098 1.5145 1.0942 1.093 1.5172 1.092 1.0891 1.4924 1.4909 1.4915 2.3127 1.0865 1.0862 1.0864 1.0865 1.087 1.0854 1.0851 1.0862 1.086 2.2038 2.2584 2.2907 1.019 1.4489 1.4528 1.5064 1.1047 1.0945 1.5034 1.0945 1.1025 1.42 1.0973 1.0984 1.4218 1.0963 1.0979 0.9631 0.9629 1.1794 1.1806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 2 2 6 1 1 3 2 2 4 3 3 6 1 1 4 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 12 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 18 19 19 35 30 30 32 31 31 31 34 34 35 31 31 31 37 37 38 32 32 32 40 40 41 21 21 25 33 33 33 43 43 44 25 34 16 37 6 6 49 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 25 25 25 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 37 37 37 37 37 37 39 40 42 43 48 48 48 6 8 8 3 9 9 4 5 5 6 7 7 4 48 48 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 42 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 35 35 39 39 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 25 32 32 43 44 45 44 45 45 33 46 34 47 49 50 50 114.2632 123.3614 122.3753 103.6755 117.225 128.9803 109.2406 121.5935 129.1652 108.0672 130.2664 121.6661 104.7531 126.3033 127.4218 105.1999 113.4182 110.5916 108.5495 107.0404 110.9529 106.0384 115.2324 109.8349 111.6541 106.0192 105.108 108.6281 108.0011 111.1557 110.3833 109.1819 108.4718 109.5849 154.7541 108.8528 108.6459 108.6577 110.222 110.174 110.2432 108.2631 108.7801 109.3195 110.1908 109.9731 110.2724 109.6496 108.5714 108.3975 110.262 109.6937 110.2316 147.9277 145.2952 146.1675 65.5341 109.0967 108.4022 112.5175 110.4666 112.7693 108.8733 109.0 109.7167 105.8925 112.1431 108.3947 112.5073 109.4414 107.9386 106.2219 108.4036 110.0339 109.6081 111.1692 110.7253 106.8939 65.6966 138.0686 141.8851 109.4432 109.152 109.7291 110.7061 110.572 107.201 141.0422 107.6651 122.53 107.8038 102.5177 102.7245 154.7554 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A95 A96 2 2 9 9 10 10 13 13 -1 -2 169.3398 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 188.0839 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 6 6 8 8 2 2 8 8 1 1 9 9 1 3 2 2 5 5 3 3 7 7 1 1 4 4 9 9 9 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 11 15 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 12 15 22 23 15 15 24 24 26 26 18 18 19 19 39 39 19 35 30 30 30 33 33 33 30 30 30 32 32 32 31 31 31 35 35 35 36 36 36 31 31 34 34 36 36 31 31 31 38 38 38 39 39 39 31 37 38 32 41 42 32 40 41 33 44 45 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 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 15 16 18 18 18 19 19 19 19 19 19 21 21 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 37 37 37 2 2 2 2 6 6 6 6 3 3 3 3 10 10 4 4 4 4 6 6 6 6 48 48 48 48 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 42 21 21 21 25 25 25 25 25 25 35 35 35 35 35 35 39 39 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 37 37 37 37 37 37 37 37 37 39 39 39 40 40 40 42 42 42 43 43 43 3 9 3 9 4 48 4 48 4 5 4 5 11 11 6 7 6 7 1 48 1 48 49 50 49 50 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 42 42 42 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 34 35 35 35 35 39 35 39 35 39 25 32 21 32 21 32 33 33 34 35 36 34 35 36 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 21 25 21 25 21 25 43 44 45 43 44 45 43 44 45 25 25 25 46 46 46 16 16 16 47 47 47 0.0404 148.6073 -179.8182 -31.2513 -0.1538 -166.8618 179.7064 12.9984 0.0918 179.803 -143.2855 36.4257 38.4992 176.7622 -0.1882 179.6124 -179.871 -0.0704 0.2019 166.7102 -179.6193 -13.111 169.4489 -10.2003 5.7063 -173.9429 -89.3151 30.9414 146.8784 -87.0028 32.6204 153.1885 150.7464 -89.6304 30.9377 35.482 155.1052 -84.3267 173.3886 53.6402 -68.1782 51.6829 -68.0655 170.1161 -63.2614 176.9902 55.1719 118.2805 -116.6166 -4.1007 -61.2272 178.7262 58.7683 59.7587 -60.2879 179.7541 179.1252 59.0786 -60.8793 177.0445 57.3017 -63.1635 58.0011 -61.7417 177.7931 -60.6734 179.5838 59.1186 62.5905 -57.9331 -177.6828 -179.2644 60.212 -59.5377 -60.1512 179.3253 59.5756 142.8496 -15.5195 103.5464 -134.5712 21.3974 -126.5726 -97.1394 114.8906 141.2726 -6.6975 -16.2435 125.8599 12.1429 -126.1755 173.2125 34.8941 132.6142 -28.0108 -54.223 68.0209 -174.7636 -174.5658 -52.3218 64.8936 57.669 178.6012 -64.2391 178.4113 -60.6565 56.5032 179.7058 -58.5299 58.7449 55.275 177.0393 -65.6859 -60.2591 61.5052 178.78 -119.3658 -4.4526 3.6991 118.6123 121.6701 -123.4167 66.7346 -171.9651 -54.7635 -53.5918 67.7085 -175.0898 -168.784 -47.4837 69.718 -6.072 -130.3348 112.372 178.9955 57.93 -60.737 29.9458 -89.6003 149.1721 -175.9845 63.6593 -54.9964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02573 0.00004 0.00029 0.00046 0.00070 0.00105 0.00145 0.00167 0.00184 0.00206 0.00227 0.00252 0.00278 0.00298 0.00329 0.00374 0.00433 0.00470 0.00510 0.00587 0.00862 0.00946 0.01022 0.01140 0.01216 0.01302 0.01644 0.01733 0.01873 0.02261 0.02400 0.02579 0.02730 0.02904 0.03273 0.03479 0.03647 0.03743 0.03951 0.03959 0.04149 0.04320 0.04405 0.04527 0.04575 0.04638 0.04768 0.04800 0.04863 0.04949 0.05077 0.05300 0.05587 0.05655 0.05906 0.06341 0.06473 0.06622 0.06986 0.07386 0.07548 0.08023 0.08690 0.09092 0.09150 0.09665 0.09919 0.10122 0.10243 0.10421 0.10471 0.10534 0.11405 0.11706 0.12014 0.12366 0.12787 0.12852 0.13471 0.14165 0.14902 0.15566 0.15673 0.16169 0.17603 0.17876 0.17970 0.18165 0.18521 0.19477 0.20944 0.21736 0.21802 0.23698 0.23967 0.24926 0.26006 0.27427 0.28232 0.28491 0.28934 0.29786 0.30382 0.30756 0.31453 0.31746 0.31977 0.32194 0.32335 0.32416 0.32726 0.32933 0.33253 0.33557 0.34002 0.34272 0.34460 0.35045 0.35192 0.35401 0.35420 0.35467 0.35543 0.35563 0.35737 0.35857 0.36080 0.36370 0.36742 0.37721 0.37774 0.38361 0.38871 0.41103 0.42368 0.44118 0.44988 0.52027 0.52175 0.54248 0.57796 0.81559 0.82344 1.00909 R10 A94 A92 A93 R53 1 0.90226 0.33006 -0.16838 -0.16168 -0.05965 R52 A13 R5 D20 D6 Angle between quadratic step and forces= 84.52 degrees. 1 2 3 0.00122410 0.00000453 0.00000000 0.00000351 0.00000165 0.00000165 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 2.53193 2.52635 2.04528 2.59006 3.37407 2.59514 2.04191 2.57914 2.04108 3.92447 1.87956 2.66411 2.86206 2.06779 2.06542 2.86713 2.06360 2.05810 2.82031 2.81745 2.81856 4.37033 2.05327 2.05260 2.05291 2.05316 2.05408 2.05114 2.05047 2.05268 2.05222 4.16450 4.26774 4.32871 1.92556 2.73797 2.74531 2.84676 2.08761 2.06829 2.84101 2.06830 2.08348 2.68339 2.07357 2.07576 2.68680 2.07162 2.07469 1.82004 1.81966 2.22868 2.23108 1.99427 2.15306 2.13585 1.80948 2.04596 2.25113 1.90661 2.12221 2.25436 1.88613 2.27358 2.12347 1.82829 2.20441 2.22393 1.83608 1.97952 1.93019 1.89455 1.86821 1.93649 1.85072 2.01118 1.91698 1.94873 1.85038 1.83448 1.89592 1.88497 1.94003 1.92655 1.90558 1.89319 1.91262 2.70097 1.89984 1.89623 1.89643 1.92374 1.92290 1.92411 1.88955 1.89857 1.90798 1.92319 1.91939 1.92462 1.91375 1.89493 1.89189 1.92443 1.91452 1.92390 2.58183 2.53588 2.55110 1.14379 1.90410 1.89198 1.96380 1.92801 1.96820 1.90020 1.90241 1.91492 1.84817 1.95727 1.89185 1.96362 1.91011 1.88388 1.85392 1.89200 1.92045 1.91302 1.94027 1.93252 1.86565 1.14662 2.40975 2.47636 1.91014 1.90506 1.91513 1.93219 1.92985 1.87101 2.46165 1.87911 2.13855 1.88153 1.78927 1.79288 2.70099 2.95554 3.28268 0.00071 2.59369 -3.13842 -0.54544 -0.00268 -2.91229 3.13647 0.22686 0.00160 3.13815 -2.50080 0.63575 0.67194 3.08508 -0.00328 3.13483 -3.13934 -0.00123 0.00352 2.90964 -3.13495 -0.22883 2.95744 -0.17803 0.09959 -3.03588 -1.55884 0.54003 2.56351 -1.51849 0.56933 2.67364 2.63102 -1.56435 0.53996 0.61928 2.70710 -1.47178 3.02620 0.93620 -1.18993 0.90204 -1.18797 2.96909 -1.10412 3.08906 0.96293 2.06438 -2.03534 -0.07157 -1.06862 3.11936 1.02570 1.04299 -1.05222 3.13730 3.12633 1.03112 -1.06254 3.09001 1.00010 -1.10241 1.01231 -1.07760 3.10308 -1.05895 3.13433 1.03181 1.09241 -1.01112 -3.10115 -3.12875 1.05090 -1.03913 -1.04984 3.12982 1.03979 2.49320 -0.27087 1.80723 -2.34871 0.37346 -2.20911 -1.69540 2.00522 2.46567 -0.11689 -0.28350 2.19667 0.21193 -2.20218 3.02313 0.60902 2.31455 -0.48888 -0.94637 1.18719 -3.05020 -3.04675 -0.91319 1.13261 1.00651 3.11718 -1.12118 3.11386 -1.05866 0.98617 3.13646 -1.02154 1.02529 0.96473 3.08992 -1.14644 -1.05172 1.07347 3.12030 -2.08333 -0.07771 0.06456 2.07018 2.12354 -2.15403 1.16474 -3.00136 -0.95580 -0.93535 1.18174 -3.05589 -2.94584 -0.82875 1.21681 -0.10598 -2.27477 1.96126 3.12406 1.01107 -1.06006 0.52265 -1.56382 2.60354 -3.07151 1.11106 -0.95987 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00000 -0.00000 0.00000 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2.25437 1.88613 2.27358 2.12348 1.82829 2.20431 2.22403 1.83608 1.97954 1.93023 1.89450 1.86819 1.93649 1.85073 2.01117 1.91696 1.94873 1.85048 1.83447 1.89587 1.88502 1.94002 1.92651 1.90555 1.89319 1.91266 2.70131 1.89981 1.89623 1.89644 1.92367 1.92297 1.92411 1.88955 1.89858 1.90799 1.92314 1.91940 1.92464 1.91375 1.89493 1.89189 1.92442 1.91453 1.92391 2.58363 2.53597 2.55309 1.14323 1.90416 1.89206 1.96377 1.92803 1.96821 1.90015 1.90257 1.91484 1.84808 1.95731 1.89183 1.96363 1.91005 1.88398 1.85385 1.89202 1.92039 1.91310 1.94026 1.93254 1.86561 1.14597 2.40826 2.47417 1.91013 1.90505 1.91518 1.93216 1.92987 1.87098 2.46068 1.87911 2.14094 1.88153 1.78928 1.79283 2.70104 2.95594 3.28254 0.00071 2.59466 -3.13850 -0.54455 -0.00269 -2.91229 3.13655 0.22695 0.00159 3.13816 -2.50215 0.63442 0.67113 3.08562 -0.00328 3.13482 -3.13935 -0.00125 0.00352 2.90961 -3.13494 -0.22885 2.95797 -0.17749 0.10014 -3.03531 -1.55736 0.54153 2.56502 -1.51846 0.56945 2.67369 2.63100 -1.56427 0.53996 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0.006609 0.001225 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.028961e-08 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 960 A 850 A 850 1346 960 87 87 2058.6604102586 50 50 50 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.339841 0.000000 2.131210 1.370603 0.000000 2.139928 2.237186 1.373289 0.000000 3.164865 2.144256 1.080531 2.219862 0.000000 1.336885 2.248234 2.216128 1.364823 3.271824 0.000000 3.171214 3.294327 2.229335 1.080093 2.753851 2.139414 0.000000 1.082316 2.135764 3.178335 3.180555 4.171446 2.123259 4.167178 0.000000 2.678052 1.785480 2.853999 3.895324 3.174970 3.825234 4.913136 2.908037 0.000000 3.505053 2.762988 3.835020 4.856338 4.086089 4.701525 5.868939 3.509730 0.994622 0.000000 3.569561 3.257456 4.561359 5.378059 5.035759 4.881136 6.445955 3.154738 1.926669 1.409787 0.000000 3.646444 3.807608 5.070961 5.575177 5.733482 4.818001 6.597635 2.979173 2.825797 2.445102 1.514537 0.000000 3.126288 2.919078 4.274083 5.026312 4.830732 4.459939 6.105842 2.654888 2.123367 2.066381 1.094227 2.112452 0.000000 4.626182 4.237509 5.516183 6.413339 5.883939 5.949678 7.482060 4.175548 2.781058 2.040211 1.092975 2.161556 1.747219 0.000000 5.072509 5.166340 6.354945 6.883044 6.927075 6.169945 7.865894 4.437141 3.937213 3.283098 2.560258 1.517221 3.412301 2.675361 0.000000 3.074089 3.353878 4.471479 4.835376 5.191815 4.090082 5.801412 2.556689 2.657215 2.543634 2.146783 1.092011 2.645954 3.029680 2.099733 0.000000 3.790450 4.228797 5.527749 5.868389 6.302161 4.914793 6.882881 2.883234 3.579863 3.342121 2.167322 1.089099 2.303691 2.680608 2.085536 1.771556 0.000000 5.521379 5.895355 6.986371 7.259694 7.670223 6.408215 8.154356 4.823673 4.966900 4.485171 3.826322 2.434930 4.528262 4.110146 1.492444 2.542908 2.625887 0.000000 5.568012 5.363441 6.394814 7.084278 6.770229 6.627695 8.022697 5.187952 3.878095 3.079830 2.974334 2.481454 4.034776 2.996541 1.490931 2.738341 3.380910 2.431558 0.000000 6.090858 6.155123 7.436263 8.034148 7.981566 7.276548 9.060459 5.346396 4.853326 4.099743 3.098820 2.470418 3.803586 2.706201 1.491519 3.378518 2.601199 2.421277 2.436867 0.000000 5.117976 5.530367 6.476427 6.648684 7.167849 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5.210647 6.254058 7.121891 6.504707 6.789530 8.092678 5.339008 3.534595 2.595961 2.637956 2.737000 3.724892 2.412064 2.114656 3.168049 3.680444 3.376249 1.085415 2.658710 3.652662 3.633046 4.197139 1.778823 1.782473 0.000000 6.146325 6.012913 7.305545 8.056812 7.747891 7.413975 9.111691 5.483999 4.576004 3.744331 2.772711 2.723289 3.466561 2.039795 2.119057 3.729825 2.976537 3.371381 2.672070 1.085059 4.200335 3.622310 3.640086 3.014577 3.660928 2.432094 0.000000 6.085468 6.338916 7.661968 8.138071 8.310487 7.239295 9.163566 5.206331 5.266657 4.649293 3.437223 2.669370 3.870652 3.149530 2.106301 3.598712 2.332789 2.636936 3.374683 1.086231 3.632509 2.966538 2.392301 3.638892 4.192407 3.652443 1.781459 0.000000 7.051621 7.103114 8.342313 8.936780 8.853599 8.197202 9.940146 6.328465 5.734199 4.923136 4.079207 3.405254 4.858104 3.631594 2.103907 4.179546 3.584365 2.628588 2.648901 1.085989 3.617747 2.366780 2.979127 2.402975 3.641148 2.985854 1.775085 1.781893 0.000000 2.647933 2.449618 2.807177 3.196266 3.337492 3.127449 3.975046 3.089265 2.415126 2.896890 3.632744 3.490246 3.976260 4.616503 4.339941 2.570749 4.229630 4.707169 4.179452 5.708388 4.005970 5.559877 5.191778 5.109488 3.355826 4.386714 5.854096 6.108973 6.406650 0.000000 3.552837 3.403674 3.508924 3.745082 3.906255 3.788952 4.322078 3.992349 3.322146 3.675315 4.471674 4.181520 4.927101 5.391691 4.772779 3.207999 4.955457 4.946318 4.424317 6.214820 4.099472 5.681073 5.533206 5.216648 3.444428 4.748371 6.442464 6.682900 6.785585 1.018961 0.000000 4.134902 4.360323 4.675011 4.670169 5.235710 4.347916 5.222877 4.259823 4.188908 4.356164 4.808193 4.054589 5.340396 5.688529 4.369509 3.021480 4.705941 4.117077 4.185185 5.859851 3.114368 4.777179 4.684390 4.805515 3.201024 4.818681 6.322033 6.257585 6.306003 2.025716 1.448873 0.000000 4.617063 4.101359 4.172296 4.741755 4.227329 5.010655 5.296009 5.068923 3.527100 3.643981 4.718936 4.676372 5.363656 5.445624 4.998797 3.904406 5.629812 5.379570 4.221934 6.364962 4.635168 5.937221 6.162115 4.908276 3.223414 4.371086 6.459233 7.032593 6.817001 2.020741 1.452754 2.412863 0.000000 3.655676 4.331776 4.687880 4.320813 5.485787 3.647812 4.837932 3.631884 4.596704 4.915875 5.051251 4.111271 5.336370 6.022775 4.676418 3.047482 4.431393 4.203582 4.953298 6.089414 3.236356 5.013340 4.424088 5.620222 4.152600 5.636958 6.650540 6.228234 6.639206 2.580982 2.427956 1.506440 3.738287 0.000000 4.522269 4.693216 5.256598 5.428779 5.799702 5.000071 6.104047 4.440530 4.128168 4.044474 4.354052 3.462019 5.048205 5.101890 3.462205 2.572062 4.180982 3.177297 3.212167 4.943830 2.203761 3.748586 3.894049 3.745938 2.258390 3.968986 5.461911 5.418059 5.294241 2.472598 2.135080 1.104718 2.661934 2.138545 0.000000 5.116369 5.310988 5.446333 5.359292 5.911680 5.161778 5.747013 5.303782 5.164028 5.308404 5.841774 5.077542 6.416765 6.676786 5.215496 4.074420 5.732820 4.817351 4.878310 6.698046 3.764294 5.312503 5.435623 5.334275 3.845513 5.555472 7.200885 7.139586 7.023600 2.923957 2.079202 1.094494 2.694491 2.140042 1.755137 0.000000 4.748561 3.873025 3.670867 4.517905 3.355243 5.131384 5.019471 5.405436 3.396811 3.664787 4.976488 5.359013 5.483033 5.649870 5.880682 4.721751 6.317050 6.522929 5.079472 7.114762 5.894823 7.132364 7.261479 5.848885 4.241215 4.921058 6.996090 7.795995 7.658374 2.629546 2.452988 3.752800 1.503399 4.876709 4.072139 4.082513 0.000000 5.534634 5.107152 5.036848 5.455847 5.046173 5.767749 5.855564 5.991708 4.620989 4.705146 5.743143 5.569648 6.422519 6.436737 5.722244 4.756778 6.506156 5.913651 4.856966 7.111057 5.080881 6.349151 6.743041 5.369233 3.808409 5.112318 7.282791 7.805376 7.446808 2.918001 2.076518 2.654103 1.094497 4.065394 2.973057 2.468535 2.133892 0.000000 4.925969 4.394325 4.758807 5.451545 4.844497 5.555241 6.134210 5.186833 3.382163 3.192883 4.201034 4.145793 5.016253 4.775005 4.219405 3.548990 5.176336 4.715339 3.250403 5.517899 4.106052 5.170806 5.597087 3.883632 2.290653 3.378259 5.590294 6.283065 5.888892 2.437365 2.133622 2.688381 1.102532 4.059177 2.462205 3.077955 2.120572 1.757190 0.000000 4.842445 5.625999 6.080004 5.660712 6.898191 4.852656 6.134090 4.589039 5.740644 5.906796 5.830943 4.618030 6.177367 6.697406 4.856134 3.690698 4.775696 3.958059 5.264719 6.178998 2.981502 4.598403 4.065361 5.715423 4.569448 6.132376 6.927873 6.228110 6.568157 3.890173 3.657059 2.374114 4.784827 1.419991 2.580606 2.626893 6.080150 4.943582 4.931107 0.000000 3.727867 4.443993 4.498762 3.867508 5.291289 3.326062 4.168017 3.930147 5.061967 5.545313 5.795758 5.009866 5.956665 6.823180 5.711587 3.937095 5.292835 5.292105 5.951209 7.117175 4.333060 6.108633 5.459698 6.652604 5.104243 6.560944 7.626429 7.227818 7.708421 2.904254 2.674204 2.146148 4.060011 1.097286 3.054682 2.486064 5.022195 4.293549 4.626480 2.084651 0.000000 2.773787 3.599036 4.183788 3.884876 5.085502 2.991560 4.578160 2.580048 3.929291 4.292514 4.243487 3.333086 4.392584 5.250937 4.167296 2.312677 3.532710 3.880713 4.674100 5.494752 3.102851 4.839477 3.952824 5.464638 4.034100 5.262905 5.996175 5.533605 6.180040 2.379707 2.669855 2.141622 3.998899 1.098443 2.503135 3.049747 4.959211 4.576228 4.209526 2.080126 1.763841 0.000000 5.114809 4.328513 3.668397 4.262302 3.223334 5.141031 4.460404 5.945158 4.388620 4.861846 6.126242 6.454827 6.482157 6.891587 7.094323 5.697530 7.327028 7.600909 6.393282 8.387377 6.862292 8.254273 8.272751 7.159115 5.490561 6.306830 8.314078 8.997548 8.961224 3.256394 2.924862 4.251271 2.388462 5.204919 4.861765 4.383490 1.421794 2.588489 3.319897 6.462241 5.047733 5.412930 0.000000 5.703558 4.737580 4.607312 5.555293 4.158117 6.180389 6.053295 6.300773 3.973073 4.029013 5.393906 5.882609 6.004841 5.891352 6.214913 5.377594 6.905516 6.952432 5.202351 7.346681 6.404463 7.441645 7.780767 5.855954 4.448107 4.916134 7.141737 8.135017 7.795157 3.587215 3.384348 4.535533 2.131523 5.787285 4.676884 4.772780 1.096255 2.507564 2.357136 6.899396 6.014268 5.889135 2.079776 0.000000 4.038435 2.989607 2.925897 3.996010 2.600316 4.585667 4.651351 4.706979 2.477720 2.872872 4.212396 4.817914 4.598672 4.900247 5.539582 4.293108 5.731006 6.347755 4.901117 6.677877 5.837371 7.052611 6.994128 5.796852 4.211287 4.608671 6.459211 7.297021 7.337809 2.409035 2.671724 4.025403 2.140071 4.937554 4.283213 4.600191 1.097877 3.044434 2.513305 6.213007 5.123147 4.775494 2.079381 1.766055 0.000000 4.924455 5.888109 6.337572 5.756484 7.238700 4.807686 6.181552 4.595612 6.202616 6.439616 6.231819 4.994322 6.436176 7.120072 5.359125 4.124113 4.954042 4.415566 5.962398 6.584071 3.566109 5.101481 4.288950 6.439885 5.353508 6.813009 7.357425 6.479506 7.024537 4.467219 4.356047 3.208611 5.593164 1.942680 3.471783 3.500614 6.805276 5.802035 5.783390 0.963126 2.310378 2.321646 7.114280 7.682011 6.854454 0.000000 5.436522 4.500941 3.704471 4.426739 3.003739 5.464038 4.569235 6.334031 4.629874 5.148214 6.460342 6.976539 6.733128 7.177610 7.692582 6.299715 7.837567 8.319582 6.990593 8.910291 7.642505 8.995460 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7.240961 4.923184 3.314039 3.949844 6.546360 7.989781 6.654360 4.534308 6.972799 1.179366 0.000000 3.135447 4.450382 4.787048 3.874063 5.853304 2.605160 4.282304 2.909132 5.583963 6.205903 5.892661 5.208488 5.497994 6.900235 6.353429 4.517514 4.875712 6.062616 7.205355 7.362486 5.537870 7.072969 5.669896 8.043129 6.745987 7.671601 7.810228 7.033100 8.191277 4.614598 5.073459 4.850877 6.493261 3.493573 5.362894 5.565648 7.096441 7.089623 6.878929 3.993255 3.253053 2.867219 7.210873 8.137133 6.707680 3.449125 7.729194 1.180635 2.302964 0.000000 C13H28N4O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1628999999999 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;34;37;48;2;6;15;31;10;40;43;49;50;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;35;36;38;39;41;42;44;45;46;47/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.36,-.492,-1.6433;-1.1074,.7869,-1.9525;-2.2872,1.4267,-1.6741;-3.1992,.5118,-1.2082;-2.4021,2.4911,-1.8203;-2.5995,-.7141,-1.1941;-4.2213,.6467,-.8865;-.6291,-1.284,-1.743;.5658,1.3671,-1.7252;1.5468,1.4658,-1.5947;2.1049,.2577,-2.06;2.2132,-.8074,-.9886;1.4973,-.1609,-2.868;3.0831,.4724,-2.4979;3.4828,-.7635,-.159;1.3874,-.7067,-.2812;2.1866,-1.8096,-1.4141;3.3511,-1.7656,.9391;3.6917,.5884,.4339;4.6624,-1.1306,-.9947;2.5024,-1.4951,1.5613;4.2646,-1.7589,1.5267;3.1949,-2.746,.4981;4.5805,.5529,1.0579;2.8224,.8457,1.0335;3.8268,1.313,-.3629;4.7838,-.4057,-1.793;4.4985,-2.1216,-1.4083;5.5448,-1.1291,-.3617;-.474,.9263,.4097;-.5861,1.195,1.3861;-.0615,.1413,2.2309;.0911,2.4634,1.5935;-.702,-1.178,1.8866;1.0359,.039,2.1551;-.2677,.3901,3.2766;-.4338,3.541,.686;-.0507,2.7642,2.6362;1.1804,2.3904,1.4393;-.153,-2.1773,2.733;-1.7905,-1.1104,2.0076;-.5123,-1.4155,.831;-1.7776,3.8434,1.0383;.2008,4.4301,.7789;-.3744,3.2075,-.3583;-.5808,-3.0122,2.515;-2.1102,4.4878,.4047;-3.2775,-2.44,-.259;-4.3381,-2.1143,.1409;-2.3822,-3.1924,-.4208; 0.2789821 0.1901714 0.1612807 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= 945 944 944 945 945 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1107.63910170754 -1107.63910171 1 1.103132426730e+03 -6.707034873509e+03 2.437596976163e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762070170 LenY= 14761147610 Requested convergence on RMS density matrix=1.00D-08 within 32 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. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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. 15174 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 6.64D-14 1.00D-09 XBig12= 2.13D+02 4.70D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 6.64D-14 1.00D-09 XBig12= 6.82D+01 2.05D+00. 150 vectors produced by pass 2 Test12= 6.64D-14 1.00D-09 XBig12= 1.27D+00 9.60D-02. 150 vectors produced by pass 3 Test12= 6.64D-14 1.00D-09 XBig12= 1.98D-02 9.91D-03. 150 vectors produced by pass 4 Test12= 6.64D-14 1.00D-09 XBig12= 1.11D-04 4.75D-04. 147 vectors produced by pass 5 Test12= 6.64D-14 1.00D-09 XBig12= 3.88D-07 2.87D-05. 61 vectors produced by pass 6 Test12= 6.64D-14 1.00D-09 XBig12= 7.59D-10 1.68D-06. 5 vectors produced by pass 7 Test12= 6.64D-14 1.00D-09 XBig12= 1.42D-12 9.19D-08. 3 vectors produced by pass 8 Test12= 6.64D-14 1.00D-09 XBig12= 6.29D-15 5.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 966 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.554 -5.650 304.533 -10.860 -15.897 253.414 358.004 -11.330 345.256 -21.076 -13.634 284.295 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT81019.600S 2025-06-21T00:59:41.000 -18.98247 -18.98197 -18.96389 -18.95913 -18.95084 -14.30599 -14.15349 -14.14869 -14.14116 -10.19154 -10.09918 -10.09858 -10.09295 -10.09236 -10.09170 -10.08465 -10.08390 -10.06189 -10.06182 -10.06163 -10.03687 -10.03596 -1.07355 -1.02283 -0.99303 -0.99057 -0.98864 -0.97831 -0.93341 -0.86836 -0.78819 -0.73525 -0.71749 -0.70798 -0.70783 -0.66851 -0.66103 -0.62956 -0.57228 -0.56337 -0.55869 -0.52028 -0.51340 -0.50227 -0.49318 -0.48825 -0.47985 -0.47824 -0.47739 -0.46699 -0.45406 -0.44280 -0.43684 -0.42948 -0.42148 -0.41603 -0.41397 -0.40932 -0.40665 -0.39037 -0.38004 -0.37710 -0.37042 -0.36853 -0.36542 -0.36448 -0.36356 -0.36257 -0.35687 -0.35222 -0.34815 -0.34162 -0.33209 -0.32246 -0.30234 -0.30129 -0.29365 -0.29076 -0.28554 -0.25648 -0.24281 -0.23831 -0.23687 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 C N C C H N H H H O C C H H N H H C C C H H H H H H H H H H N C C C H H C H H O H H O H H H H C O O 0.309063 -0.697964 -0.007541 -0.007605 0.089114 -0.573109 0.103848 0.135940 0.362396 -0.647665 0.087032 -0.004162 0.092528 0.089699 0.138064 0.027251 0.118965 -0.152864 -0.179406 -0.151601 0.121060 0.126117 0.130464 0.133347 0.121588 0.133638 0.125294 0.126253 0.123934 0.038291 -0.370228 0.089231 0.083507 0.177648 0.019790 0.051871 0.133832 0.050194 0.036647 -0.640511 0.054113 0.024582 -0.630324 0.049567 0.046811 0.369606 0.367968 0.830490 -0.525508 -0.531251 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 10 11 12 15 18 19 20 31 32 33 34 37 40 43 48 49 50 C N C C N O C C N C C C N C C C C O O C O O 0.445003 -0.697964 0.081572 0.096243 -0.573109 -0.285269 0.269259 0.142053 0.138064 0.224777 0.209166 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -254.4012 15.9207 29.0040 31.7246 37.4877 41.0058 51.8449 58.4688 59.5118 64.6774 65.1897 80.0432 90.6718 91.4985 101.8441 110.5917 123.0287 127.0141 128.5414 162.2321 171.1409 190.7360 212.4837 225.0909 229.3801 262.7201 278.3466 292.1402 293.5816 299.2074 334.2221 356.6456 370.9151 384.5101 418.4092 439.8457 449.8459 473.2117 504.9478 539.6399 551.7963 659.4723 690.4091 698.6768 718.6600 761.7142 771.8079 790.3872 835.5425 838.2505 844.4237 861.7617 895.9419 907.6719 918.8705 930.9051 950.8791 954.7133 967.8442 1011.6394 1039.6794 1044.7585 1068.4549 1070.0505 1077.6703 1090.3830 1097.3625 1108.4563 1110.2112 1114.6794 1145.9584 1152.7894 1158.7573 1168.0669 1190.6279 1214.9807 1222.9009 1244.0287 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