Gaussian 09 GINC-NODE5 SOFIA ZnODMF4 optimization EM64L-G09RevD.01 18-Sep-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 50 50 99 99 374 (5D, 7F) def2SVPP 144 144 C1[X(C12H28N4O5Zn)] C1[X(C12H28N4O5Zn)] UM06 def2SVPP FOpt #UM06/Def2svpp Opt=(CalcFc) SCRF=(SMD,solvent=n,n-dimethylformamide) Integral=SuperFineGrid POP=None 345.5611999999999 0 1 AuxInfo=1/0/N:2;6;10;14;17;21;27;28;33;37;41;45;1;16;31;32;12;13;25;26;50;49;3;4;5;7;8;9;11;15;18;19;20;22;23;24;29;30;34;35;36;38;39;40;42;43;44;46;47;48/rA:50nN0C0H0H0H0C0H0H0H0C0H0O0O0C0H0N0C0H0H0H0C0H0H0H0O0O0C0C0H0H0N0N0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0ZnO0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0129,-.205,.3736;3.6648,1.1938,.6616;3.069,1.2375,1.5494;4.5601,1.762,.8045;3.1117,1.6001,-.1594;4.8314,-.2651,-.8461;5.7268,.303,-.7031;5.0847,-1.2833,-1.0558;4.2784,.1412,-1.6671;2.7829,-.9857,.1772;2.7857,-1.8332,-.4761;1.5826,-.6125,.859;.1246,2.4296,-.5976;-1.2618,2.4998,-.9409;-1.5663,2.3946,-1.9613;-2.2685,2.7167,.1081;-2.4911,4.1592,.2828;-3.2239,4.317,1.0464;-1.5731,4.6299,.5667;-2.8384,4.5805,-.6374;-3.5297,2.0698,-.2819;-4.2625,2.2276,.4817;-3.877,2.4911,-1.2021;-3.3676,1.0198,-.409;-.7266,.6558,1.1597;-.4263,-.4422,-1.4344;-1.2431,-.6624,1.3606;-1.0232,-1.6416,-.9343;-2.0922,-.9953,.8011;-.6402,-2.0999,-.0464;-.6075,-1.5603,2.3357;-2.1628,-2.2449,-1.64;-1.2375,-1.3795,3.6515;-2.2803,-1.609,3.5821;-.7749,-2.033,4.3612;-1.1159,-.3649,3.9688;-.7746,-2.9542,1.8998;-.312,-3.6077,2.6096;-1.8174,-3.1837,1.8305;-.316,-3.0858,.9421;-3.0213,-2.9466,-.6748;-3.8508,-3.3858,-1.1887;-2.4568,-3.714,-.1875;-3.3811,-2.251,.0542;-1.6685,-3.2006,-2.6417;-1.1041,-3.968,-2.1544;-2.498,-3.6397,-3.1555;-1.0437,-2.6897,-3.3442;.5958,.618,-.2181;2.0134,.7993,-1.4851; g09 Output=ZnODMF4_super.log NProcShared=32 Chk=ZnODMF4.chk #UM06/Def2svpp Opt=(CalcFc) SCRF=(SMD,solvent=n,n-dimethylformamide) I 1/10=4,14=-1,18=20,19=15,26=5,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=202,11=2,16=1,25=1,30=1,70=32201,71=2,72=148,74=-54,75=-7,116=2,140=1/1,2,3 4//1 5/5=2,38=5,53=148/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,18=20,25=1/1,2,3,16 1/10=4,14=-1,18=20,19=15,26=5/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=202,11=2,16=1,25=1,30=1,70=32205,71=1,72=148,74=-54,75=-7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=148/2 7//1,2,3,16 1/14=-1,18=20,19=15,26=5/3(-5) 2/9=110/2 99/9=1/99 ZnODMF4 optimization 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 1 1 1 2 2 2 6 6 6 10 10 12 13 13 14 14 16 16 17 17 17 21 21 21 25 25 26 26 27 27 28 28 31 31 32 32 33 33 33 37 37 37 41 41 41 45 45 45 49 2 6 10 3 4 5 7 8 9 11 12 49 14 49 15 16 17 21 18 19 20 22 23 24 27 49 28 49 29 31 30 32 33 37 41 45 34 35 36 38 39 40 42 43 44 46 47 48 50 1.47 1.47 1.47 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.43 1.91 1.43 1.91 1.07 1.47 1.47 1.47 1.07 1.07 1.07 1.07 1.07 1.07 1.43 1.91 1.43 1.91 1.07 1.47 1.07 1.47 1.47 1.47 1.47 1.47 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.91 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 1 3 3 4 1 1 1 7 7 8 1 1 11 10 14 13 13 15 14 14 17 16 16 16 18 18 19 16 16 16 22 22 23 27 28 25 25 29 26 26 30 27 27 33 28 28 41 31 31 31 34 34 35 31 31 31 38 38 39 32 32 32 42 42 43 32 32 32 46 46 47 12 12 12 12 13 13 13 25 26 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 12 13 14 14 14 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 26 27 27 27 28 28 28 31 31 31 32 32 32 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 49 49 49 6 10 10 3 4 5 4 5 5 7 8 9 8 9 9 11 12 12 49 49 15 16 16 17 21 21 18 19 20 19 20 20 22 23 24 23 24 24 49 49 29 31 31 30 32 32 33 37 37 41 45 45 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 13 25 26 50 25 26 50 26 50 109.4702 109.4724 109.4695 109.4698 109.4706 109.4735 109.4712 109.4716 109.4706 109.4715 109.4709 109.4734 109.4706 109.4706 109.4703 119.9982 120.0026 119.9992 109.4467 109.4765 120.003 119.9924 120.0046 109.4687 109.472 109.4762 109.4717 109.4707 109.4718 109.4709 109.4711 109.4711 109.4716 109.4716 109.4715 109.4715 109.4703 109.4708 109.462 117.7904 119.9984 120.0034 119.9982 120.0033 119.9937 120.003 109.471 109.4716 109.4694 109.4761 109.4659 109.4743 109.4685 109.4712 109.4726 109.4716 109.4721 109.4713 109.4731 109.471 109.4705 109.4705 109.4707 109.4716 109.4704 109.4739 109.4713 109.4706 109.4705 109.4707 109.4727 109.4709 109.4694 109.4714 109.4715 109.4714 148.2749 87.9182 106.1383 92.9662 87.3518 105.5436 87.7796 95.7301 91.5711 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A86 A87 25 25 49 49 50 50 12 12 -1 -2 180.8844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 187.8618 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 6 6 6 10 10 10 2 2 2 10 10 10 2 2 6 6 1 11 10 10 10 10 49 49 14 14 14 14 13 13 15 15 14 14 14 21 21 21 14 14 14 17 17 17 49 49 27 27 27 49 49 28 28 28 28 25 25 29 29 26 26 30 30 27 27 27 37 37 37 27 27 27 33 33 33 28 28 28 45 45 45 28 28 28 41 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 12 12 49 49 49 49 14 14 49 49 49 49 16 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 27 27 49 49 49 28 28 49 49 49 49 31 31 31 31 32 32 32 32 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 3 4 5 3 4 5 7 8 9 7 8 9 11 12 11 12 49 49 13 25 26 50 15 16 12 25 26 50 17 21 17 21 18 19 20 18 19 20 22 23 24 22 23 24 29 31 12 13 26 30 32 12 13 25 50 33 37 33 37 41 45 41 45 34 35 36 34 35 36 38 39 40 38 39 40 42 43 44 42 43 44 46 47 48 46 47 48 -179.9985 -59.9998 60.0005 60.0035 -179.9977 -59.9975 60.0074 -179.9934 -59.9933 -179.9929 -59.9936 60.0065 150.0202 -29.9772 30.0218 -149.9756 89.9338 -90.0636 -98.894 179.543 84.1787 -8.3188 -89.9755 90.0263 -140.8254 -59.1032 36.1109 127.1249 89.9881 -150.0068 -90.0101 29.9949 -179.9996 -60.0001 59.9998 59.9979 179.9975 -60.0027 -179.999 -59.9982 60.0018 -59.9985 60.0023 -179.9978 -89.9666 90.0316 -59.7691 151.6108 46.246 -20.9926 159.0091 39.9438 -138.3796 -49.5422 133.4885 90.0352 -149.967 -89.9666 30.0313 -149.9923 90.0043 30.0094 -89.9941 59.9989 179.9977 -60.0013 -60.0003 59.9985 179.9995 -179.9982 -59.9981 60.0018 -59.9993 60.0008 -179.9993 -179.9963 -59.996 60.005 -59.998 60.0023 -179.9967 60.0063 -179.9927 -59.9938 -59.9982 60.0027 -179.9983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 233 300 397 A 374 A 708 397 2758.1101828781 50 1.00e+00 60 F Berny optimization. local minimum Step number 141 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00179 0.00194 0.00255 0.00304 0.00350 0.00408 0.00473 0.00507 0.00677 0.00900 0.00975 0.01061 0.01148 0.01342 0.01767 0.01860 0.02156 0.02774 0.02870 0.02936 0.03554 0.04207 0.04905 0.05082 0.05339 0.05589 0.05670 0.05679 0.05721 0.05753 0.05822 0.05855 0.05897 0.05924 0.05951 0.06002 0.06021 0.06100 0.06155 0.06227 0.06397 0.06706 0.06948 0.07853 0.07870 0.08911 0.09362 0.10301 0.11081 0.11501 0.11584 0.12023 0.12204 0.12398 0.12592 0.12695 0.12829 0.12906 0.13081 0.13273 0.13350 0.13663 0.13750 0.14401 0.15373 0.15863 0.16358 0.16432 0.16612 0.16674 0.16876 0.16974 0.17443 0.17620 0.17782 0.17931 0.17982 0.18148 0.18855 0.18951 0.18993 0.19137 0.19520 0.20002 0.20096 0.20980 0.21655 0.22342 0.23991 0.24590 0.25023 0.28444 0.29488 0.31568 0.33343 0.34238 0.34429 0.35255 0.35442 0.35707 0.36051 0.38063 0.38519 0.39302 0.39862 0.40189 0.40269 0.40315 0.40412 0.40450 0.40520 0.40534 0.40642 0.40656 0.40694 0.40731 0.40754 0.40780 0.40824 0.40877 0.40915 0.40919 0.41005 0.41081 0.41244 0.41503 0.41744 0.41978 0.42110 0.42747 0.43459 0.50357 0.52082 0.56518 0.62822 0.67639 0.72048 0.78458 0.87731 0.92501 1.00178 1.02803 6.99284 -1.92732345e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 2.71552 2.70992 2.83199 2.08927 2.09772 2.11608 2.09863 2.09650 2.11592 2.14938 2.57389 3.82092 2.33478 3.94076 2.10112 2.51872 2.73252 2.73029 2.09076 2.07912 2.09076 2.09086 2.09077 2.08312 2.33575 3.98595 2.34376 4.00405 2.10597 2.51877 2.10175 2.51769 2.74349 2.73302 2.73212 2.73488 2.09531 2.09011 2.09394 2.09180 2.09142 2.08397 2.09045 2.09163 2.08350 2.09316 2.08723 2.08368 3.66655 1.93272 1.96870 1.95078 1.92032 1.92949 1.97869 1.88801 1.87200 1.87208 1.93793 1.92590 1.97921 1.87415 1.87621 1.86585 1.78188 1.93500 1.93641 1.54622 2.14652 2.12197 2.17392 1.98725 2.12377 2.12538 2.03403 1.92056 1.91338 1.92244 1.90849 1.89067 1.90808 1.92581 1.92534 1.92322 1.88957 1.90052 1.89871 2.22119 2.02699 2.10510 2.20422 1.97383 2.09466 2.16186 2.02648 2.13421 2.11526 2.03005 2.12262 2.11237 2.04562 1.92025 1.89685 1.95008 1.88065 1.91600 1.89846 1.92235 1.92529 1.92575 1.88970 1.90009 1.89999 1.92788 1.92630 1.91981 1.88965 1.90276 1.89680 1.93849 1.90813 1.91804 1.89073 1.89954 1.90851 2.90690 1.82195 1.63913 1.20310 1.55358 1.52660 1.77474 1.54027 2.44401 3.02506 4.04963 3.11696 -1.08195 1.02084 0.91591 3.00019 -1.18021 1.08921 -3.11801 -1.02545 -2.98296 -0.90700 1.18556 -3.12320 -1.05973 0.96866 3.03214 2.10482 -2.21124 0.87952 -2.18016 2.54625 0.05339 -0.15669 2.99626 2.36025 -0.86069 0.68031 3.13661 -0.01114 3.12991 3.14103 -0.00111 -2.11172 -0.01210 2.08817 1.03039 3.13000 -1.05290 2.09036 -2.10576 -0.00898 -1.05175 1.03532 3.13210 -1.95560 1.19697 -1.37014 1.79048 0.26339 -0.41339 2.70637 0.18805 3.09582 -1.63246 1.25906 0.05280 3.09902 -3.07852 -0.03231 3.05485 -0.00762 -0.10780 3.11292 1.72638 -2.50147 -0.40651 -1.32421 0.73112 2.82608 2.15713 -2.04104 0.05893 -1.07440 1.01061 3.11058 2.15748 -2.03660 0.05624 -1.06034 1.02876 3.12160 1.70264 -2.49506 -0.40027 -1.36320 0.72229 2.81708 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00009 -0.00006 -0.00005 -0.00006 -0.00034 -0.00033 -0.00034 -0.00019 -0.00018 -0.00019 2.71552 2.70992 2.83200 2.08927 2.09772 2.11608 2.09863 2.09650 2.11593 2.14938 2.57389 3.82088 2.33478 3.94073 2.10113 2.51873 2.73253 2.73029 2.09076 2.07911 2.09075 2.09087 2.09077 2.08312 2.33575 3.98594 2.34376 4.00413 2.10597 2.51876 2.10175 2.51767 2.74350 2.73302 2.73212 2.73488 2.09532 2.09011 2.09394 2.09180 2.09142 2.08397 2.09045 2.09163 2.08350 2.09316 2.08723 2.08369 3.66655 1.93273 1.96870 1.95079 1.92032 1.92950 1.97869 1.88801 1.87200 1.87209 1.93792 1.92590 1.97922 1.87415 1.87620 1.86585 1.78189 1.93500 1.93640 1.54624 2.14649 2.12196 2.17394 1.98724 2.12378 2.12538 2.03403 1.92057 1.91338 1.92243 1.90849 1.89066 1.90808 1.92582 1.92533 1.92322 1.88956 1.90052 1.89871 2.22109 2.02691 2.10510 2.20422 1.97382 2.09464 2.16187 2.02649 2.13420 2.11525 2.03006 2.12262 2.11237 2.04562 1.92026 1.89685 1.95008 1.88064 1.91599 1.89847 1.92235 1.92528 1.92575 1.88971 1.90009 1.89999 1.92789 1.92629 1.91980 1.88965 1.90276 1.89680 1.93850 1.90812 1.91804 1.89073 1.89954 1.90851 2.90685 1.82200 1.63914 1.20310 1.55359 1.52661 1.77471 1.54026 2.44409 3.02510 4.04971 3.11694 -1.08197 1.02083 0.91587 3.00015 -1.18024 1.08923 -3.11800 -1.02543 -2.98294 -0.90698 1.18559 -3.12322 -1.05975 0.96864 3.03210 2.10485 -2.21121 0.87954 -2.18010 2.54632 0.05338 -0.15667 2.99630 2.36027 -0.86072 0.68027 3.13665 -0.01126 3.12995 3.14094 -0.00103 -2.11148 -0.01187 2.08841 1.03048 3.13009 -1.05281 2.09006 -2.10606 -0.00929 -1.05190 1.03517 3.13194 -1.95553 1.19703 -1.37014 1.79050 0.26340 -0.41335 2.70641 0.18812 3.09583 -1.63244 1.25909 0.05287 3.09905 -3.07847 -0.03228 3.05477 -0.00754 -0.10788 3.11299 1.72606 -2.50180 -0.40682 -1.32450 0.73083 2.82580 2.15705 -2.04112 0.05884 -1.07451 1.01050 3.11046 2.15757 -2.03650 0.05633 -1.06040 1.02871 3.12154 1.70230 -2.49539 -0.40061 -1.36339 0.72211 2.81689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.000813 0.000164 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.248711e-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 1 1 1 2 2 2 6 6 6 10 10 12 13 13 14 14 16 16 17 17 17 21 21 21 25 25 26 26 27 27 28 28 31 31 32 32 33 33 33 37 37 37 41 41 41 45 45 45 49 2 6 10 3 4 5 7 8 9 11 12 49 14 49 15 16 17 21 18 19 20 22 23 24 27 49 28 49 29 31 30 32 33 37 41 45 34 35 36 38 39 40 42 43 44 46 47 48 50 1.437 1.434 1.4986 1.1056 1.1101 1.1198 1.1105 1.1094 1.1197 1.1374 1.362 2.0219 1.2355 2.0854 1.1119 1.3329 1.446 1.4448 1.1064 1.1002 1.1064 1.1064 1.1064 1.1023 1.236 2.1093 1.2403 2.1189 1.1144 1.3329 1.1122 1.3323 1.4518 1.4463 1.4458 1.4472 1.1088 1.106 1.1081 1.1069 1.1067 1.1028 1.1062 1.1068 1.1025 1.1077 1.1045 1.1026 1.9403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 1 3 3 4 1 1 1 7 7 8 1 1 11 10 14 13 13 15 14 14 17 16 16 16 18 18 19 16 16 16 22 22 23 27 28 25 25 29 26 26 30 27 27 33 28 28 41 31 31 31 34 34 35 31 31 31 38 38 39 32 32 32 42 42 43 32 32 32 46 46 47 12 12 12 12 13 13 13 25 26 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 12 13 14 14 14 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 26 27 27 27 28 28 28 31 31 31 32 32 32 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 49 49 49 6 10 10 3 4 5 4 5 5 7 8 9 8 9 9 11 12 12 49 49 15 16 16 17 21 21 18 19 20 19 20 20 22 23 24 23 24 24 49 49 29 31 31 30 32 32 33 37 37 41 45 45 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 13 25 26 50 25 26 50 26 50 110.7367 112.7985 111.7716 110.0264 110.5518 113.3704 108.175 107.2576 107.2625 111.035 110.3459 113.4006 107.3809 107.4988 106.9054 102.0943 110.8672 110.9481 88.5921 122.9867 121.5797 124.5567 113.8608 121.6833 121.7752 116.5415 110.0401 109.6285 110.1475 109.3485 108.3273 109.3247 110.3407 110.314 110.1924 108.2642 108.8918 108.788 127.2648 116.138 120.6131 126.2924 113.0919 120.015 123.8656 116.1085 122.2812 121.1954 116.3131 121.6171 121.0301 117.2056 110.0225 108.6817 111.7313 107.7532 109.7786 108.7736 110.1425 110.3109 110.3374 108.2719 108.8672 108.8615 110.4594 110.3687 109.9968 108.2687 109.0199 108.6789 111.0674 109.3276 109.8954 108.3307 108.8359 109.3497 166.5528 104.3902 93.9152 68.9328 89.0137 87.4675 101.6854 88.2511 140.0312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A86 25 49 50 12 -1 173.323 -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 6 6 6 10 10 10 2 2 2 10 10 10 2 2 6 6 1 11 10 10 10 10 49 49 14 14 14 14 13 13 15 15 14 14 14 21 21 21 14 14 14 17 17 17 49 49 27 27 27 49 49 28 28 28 28 25 25 29 29 26 26 30 30 27 27 27 37 37 37 27 27 27 33 33 33 28 28 28 45 45 45 28 28 28 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 12 12 49 49 49 49 14 14 49 49 49 49 16 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 27 27 49 49 49 28 28 49 49 49 49 31 31 31 31 32 32 32 32 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 3 4 5 3 4 5 7 8 9 7 8 9 11 12 11 12 49 49 13 25 26 50 15 16 12 25 26 50 17 21 17 21 18 19 20 18 19 20 22 23 24 22 23 24 29 31 12 13 26 30 32 12 13 25 50 33 37 33 37 41 45 41 45 34 35 36 34 35 36 38 39 40 38 39 40 42 43 44 42 43 44 46 47 48 46 47 178.5885 -61.9911 58.4901 52.4776 171.898 -67.6208 62.4071 -178.649 -58.7541 -170.9112 -51.9673 67.9276 -178.9463 -60.7178 55.5003 173.7288 120.5974 -126.6947 50.393 -124.914 145.8894 3.0593 -8.9775 171.6731 135.2323 -49.3138 38.979 179.7144 -0.6383 179.3306 179.9677 -0.0634 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.5611999999999 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0.2382810 0.2102895 0.1419729 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.2190, EpsInf= 2.0463) Differentiating once with respect to nuclear coordinates. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 147 vectors produced by pass 0 Test12= 5.45D-14 1.00D-09 XBig12= 2.73D-01 1.40D-01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.45D-14 1.00D-09 XBig12= 6.08D-02 4.22D-02. 147 vectors produced by pass 2 Test12= 5.45D-14 1.00D-09 XBig12= 1.10D-03 2.92D-03. 147 vectors produced by pass 3 Test12= 5.45D-14 1.00D-09 XBig12= 4.90D-06 1.57D-04. 147 vectors produced by pass 4 Test12= 5.45D-14 1.00D-09 XBig12= 1.42D-08 7.21D-06. 146 vectors produced by pass 5 Test12= 5.45D-14 1.00D-09 XBig12= 2.58D-11 3.54D-07. 52 vectors produced by pass 6 Test12= 5.45D-14 1.00D-09 XBig12= 4.47D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 933 with 153 vectors. 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Gaussian 09 19-Sep-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C12H28N4O5Zn)] UM06 def2SVPP Stability #UM06/Def2svpp Stable SCRF=(SMD,solvent=n,n-dimethylformamide) Integral=SuperFineGrid POP=NONE #SCF=Tight geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.5611999999999 AuxInfo=1/0/N:2;6;10;14;17;21;27;28;33;37;41;45;1;16;31;32;12;13;25;26;50;49;3;4;5;7;8;9;11;15;18;19;20;22;23;24;29;30;34;35;36;38;39;40;42;43;44;46;47;48/rA:50nN0C0H0H0H0C0H0H0H0C0H0O0O0C0H0N0C0H0H0H0C0H0H0H0O0O0C0C0H0H0N0N0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0ZnO0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9119,-.0059,.6227;3.3189,.4298,1.8569;2.4554,-.2127,2.1097;4.0535,.3648,2.6866;2.9484,1.486,1.8232;5.0143,.8379,.2633;5.8197,.7881,1.0263;5.4519,.5106,-.7022;4.7299,1.9142,.1437;2.9157,-.1233,-.4907;3.5623,-.4906,-1.3513;1.9503,-1.0337,-.1839;-.6194,2.0265,-1.0029;-1.8515,2.0204,-.9105;-2.4091,1.1029,-.6215;-2.6328,3.0732,-1.1502;-2.0841,4.3536,-1.5379;-2.3793,5.1297,-.8067;-.9865,4.2887,-1.5773;-2.4694,4.648,-2.5324;-4.0711,2.9947,-1.0371;-4.4364,3.7081,-.2743;-4.5467,3.247,-2.0037;-4.3749,1.9755,-.7472;-.4646,.4251,1.4584;-.9129,-.8614,-1.1511;-1.3487,-.362,1.814;-.6701,-2.0756,-1.0798;-2.3992,-.0138,1.9456;.382,-2.4295,-1.0119;-1.189,-1.6567,2.0877;-1.6093,-3.0202,-1.0543;.1116,-2.3011,2.0562;.5197,-2.3827,3.0839;-.0105,-3.3262,1.6594;.8261,-1.7519,1.4115;-2.2952,-2.4674,2.5466;-2.4354,-3.3362,1.8752;-2.0965,-2.8461,3.5673;-3.2249,-1.8743,2.5611;-1.2714,-4.4257,-1.0771;-1.7083,-4.9427,-.2022;-1.6666,-4.9022,-1.9947;-.1761,-4.5505,-1.0582;-3.0144,-2.6767,-1.1005;-3.4118,-2.7632,-2.1308;-3.5811,-3.367,-.4506;-3.1595,-1.6418,-.7487;.574,.4348,-.3774;2.3513,1.0835,-.8075; NProcShared=32 Chk=ZnODMF4.chk #UM06/Def2svpp Stable SCRF=(SMD,solvent=n,n-dimethylformamide) Integra 1/29=2,38=1/1 2/12=2,40=1/2 3/5=43,7=202,11=2,14=-4,16=1,25=1,30=1,70=32201,72=148,74=-54,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=148/2 8/6=1,10=90,11=11/1 9/8=-1,42=1/14 99/5=1,9=1/99 ZnODMF4 wavefunction stability Redundant internal coordinates found in file. Structure from the checkpoint file: "ZnODMF4.chk" Charge = 0 Multiplicity = 1 def2SVPP (5D, 7F) 397 A 374 A 374 708 397 99 99 2707.2881696535 50 50 50 1.00e+00 60 F 0.000000 1.436992 0.000000 2.091750 1.105594 0.000000 2.101706 1.110068 1.794496 0.000000 2.143700 1.119783 1.791875 1.795524 0.000000 1.434027 2.362340 3.325798 2.649405 2.668562 0.000000 2.105469 2.659400 3.673400 2.460737 3.060453 1.110546 0.000000 2.096077 3.332470 4.172378 3.668894 3.687313 1.109418 1.788913 0.000000 2.141395 2.670138 3.682720 3.053640 2.485509 1.119699 1.798563 1.790807 0.000000 1.498627 2.445356 2.642318 3.409973 2.818648 2.428278 3.400763 2.622708 2.800931 0.000000 2.062486 3.346526 3.644310 4.156642 3.789609 2.545626 3.519109 2.234746 3.062927 1.137405 0.000000 2.356948 2.860091 2.487931 3.823511 3.372494 3.618217 4.444827 3.861976 4.065013 1.362043 2.063152 0.000000 5.225559 5.122297 4.914928 6.181389 4.583446 5.895346 6.863935 6.264886 5.471988 4.169039 4.893250 4.079059 0.000000 6.298671 6.076228 5.714620 7.109724 5.549494 7.065053 8.007269 7.460647 6.666108 5.243780 5.983987 4.930341 1.235513 0.000000 6.537104 6.277417 5.731851 7.297546 5.901411 7.480712 8.398125 7.883698 7.225650 5.465766 6.223340 4.874513 2.049765 1.111867 0.000000 7.447036 7.173083 6.878537 8.170900 6.519997 8.091579 9.022435 8.492928 7.564880 6.437283 7.149873 6.229376 2.274012 1.332851 2.052239 0.000000 7.721802 7.490855 7.400211 8.451451 6.696702 8.123555 9.042011 8.500451 7.430271 6.792426 7.441966 6.865314 2.801262 2.427321 3.393030 1.445988 0.000000 8.246090 7.851956 7.773110 8.734347 6.969749 8.615724 9.456931 9.092554 7.860269 7.465310 8.196776 7.557827 3.572908 3.155521 4.031168 2.100334 1.106382 0.000000 6.875926 6.724645 6.760402 7.679800 5.907755 7.162794 8.084379 7.516117 6.424728 5.989415 6.601810 6.236495 2.362677 2.517559 3.617554 2.090504 1.100221 1.800321 0.000000 8.504995 8.400167 8.332387 9.387838 7.636834 8.850917 9.811833 9.122157 8.152589 7.478817 8.011325 7.571686 3.554451 3.149118 4.027753 2.101674 1.106381 1.793870 1.800055 0.000000 8.688351 8.340595 7.923692 9.316182 7.728551 9.428012 10.341875 9.847292 8.945337 7.670427 8.397288 7.294694 3.585037 2.427359 2.552210 1.444807 2.458744 2.733698 3.388313 2.744884 0.000000 9.181113 8.685213 8.279646 9.592831 7.991989 9.891542 10.742667 10.401154 9.349509 8.293310 9.097662 7.954976 4.234099 3.151948 3.319219 2.103097 2.747097 2.556518 3.733163 3.138658 1.106437 0.000000 9.435443 9.203676 8.827142 10.211213 8.597800 10.117103 11.076504 10.447597 9.614711 8.326752 8.952678 7.990362 4.232560 3.156572 3.328140 2.102725 2.739717 3.110446 3.733886 2.560772 1.106387 1.793207 0.000000 8.629863 8.268304 7.720310 9.242472 7.776710 9.511721 10.415628 9.935449 9.148500 7.591020 8.333414 7.027109 3.764507 2.529106 2.154406 2.098121 3.395341 3.732906 4.185811 3.736294 1.102340 1.796990 1.795785 0.000000 4.476420 3.804388 3.058967 4.682411 3.592619 5.622912 6.309578 6.299216 5.561362 3.940345 4.994926 3.264521 2.940464 3.174874 2.926941 4.303326 5.199393 5.561460 4.941156 6.146405 5.083049 5.436465 6.050839 4.749649 0.000000 5.211271 5.350078 4.732742 6.395027 5.409817 6.326154 7.265685 6.526427 6.420440 3.954657 4.495031 3.027018 2.906508 3.040254 2.525349 4.294057 5.358862 6.177519 5.168177 5.889301 4.985612 5.836369 5.550634 4.494028 2.943769 0.000000 5.405631 4.734500 3.818535 5.520301 4.677678 6.658303 7.302729 7.303495 6.702330 4.853267 5.844168 3.914876 3.764506 3.653904 3.033509 4.715514 5.832061 6.171611 5.767231 6.726577 5.177609 5.519058 6.150308 4.602330 1.236025 3.038258 0.000000 5.308230 5.550987 4.838580 6.515638 5.848566 6.527273 7.399631 6.656558 6.824663 4.125147 4.527651 2.958796 4.103065 4.266224 3.651921 5.510598 6.598737 7.410218 6.391476 7.110103 6.105385 6.948631 6.649075 5.499715 3.569090 1.240262 3.430854 0.000000 6.448285 5.735915 4.861414 6.506088 5.555265 7.649538 8.308917 8.302093 7.601847 5.847697 6.829086 4.949000 4.002975 3.548933 2.799528 4.378170 5.595393 5.833617 5.737416 6.464489 4.554480 4.788595 5.553515 3.887447 2.042703 3.537911 1.114433 4.048872 0.000000 4.583185 5.003058 4.353953 5.913207 5.473088 5.810324 6.638932 5.868822 6.253580 3.465508 3.740151 2.256753 4.567124 4.979954 4.518925 6.275994 7.236643 8.050364 6.879408 7.780329 7.018035 7.837770 7.582743 6.488643 3.868875 2.038450 3.905851 1.112199 4.724127 0.000000 5.557933 4.972678 3.920082 5.650531 5.202342 6.930526 7.498348 7.522064 7.180792 5.084079 5.980079 3.924666 4.841626 4.790414 4.055075 5.911019 7.075966 7.473203 6.987134 7.920409 6.301280 6.701104 7.215185 5.601720 2.292295 3.346366 1.332877 3.236885 2.045407 3.559852 0.000000 6.510164 6.683168 5.866379 7.584155 7.025548 7.777751 8.603631 7.902571 8.122167 5.402375 5.764799 4.168222 5.143105 5.048430 4.222186 6.179513 7.404905 8.189931 7.353990 7.856594 6.499225 7.339641 6.986193 5.718390 4.415276 2.270437 3.919309 1.332305 4.319919 2.077550 3.450759 0.000000 4.665367 4.217163 3.139701 4.800311 4.737517 6.091369 6.571666 6.635766 6.538797 4.369547 5.176580 3.163098 5.349778 5.597269 5.011113 6.833431 7.875499 8.343689 7.604807 8.718150 7.423525 7.888281 8.304390 6.802705 2.849844 3.661834 2.439507 3.239815 3.398182 3.082658 1.451792 3.626795 0.000000 4.818061 4.153439 3.066725 4.493766 4.738665 6.207199 6.509796 6.857976 6.695835 4.860409 5.701638 3.813764 6.118864 6.400363 5.870103 7.591681 8.574334 8.943030 8.276666 9.482008 8.183855 8.540407 9.123912 7.591394 3.390452 4.722506 3.031045 4.341250 3.927794 4.098348 2.106996 4.697203 1.108792 0.000000 5.242618 5.023148 3.997200 5.585247 5.651538 6.673698 7.163828 7.080705 7.227159 4.841992 5.465410 3.535271 6.009163 6.211223 5.529297 7.464798 8.573361 9.121160 8.331608 9.338387 7.982094 8.532810 8.786461 7.276543 3.784110 3.845600 3.255987 3.082600 4.093869 2.844987 2.087987 3.164449 1.106038 1.789028 0.000000 3.632243 3.342503 2.347593 4.064767 3.893289 5.056356 5.615726 5.566382 5.503432 3.261497 4.087926 2.079639 4.711120 5.175949 4.769645 6.465894 7.378688 7.908920 6.979016 8.208085 7.246242 7.768291 8.094347 6.753043 2.531296 3.222404 2.612201 2.924025 3.702482 2.555195 2.127614 3.690493 1.108063 1.813482 1.799991 0.000000 6.949043 6.355125 5.276634 6.953192 6.606682 8.340732 8.874778 8.912951 8.621202 6.471012 7.308384 5.247406 5.966719 5.682239 4.774594 6.669204 7.953202 8.304627 8.022685 8.743836 6.769871 7.118851 7.643808 5.908758 3.591935 4.261792 2.421799 3.993138 2.528228 4.453317 1.446250 3.707090 2.461869 2.867049 2.597056 3.397489 0.000000 7.276538 6.877114 5.807821 7.514042 7.227831 8.690187 9.266984 9.146019 9.050235 6.674934 7.381093 5.364255 6.351353 6.065804 5.093153 7.090349 8.420597 8.880737 8.494605 9.120088 7.158095 7.631952 7.927303 6.233266 4.266802 4.195388 3.167096 3.665709 3.323362 4.134650 2.102260 3.060112 2.755188 3.332068 2.434437 3.655423 1.106932 0.000000 7.269006 6.556144 5.457002 6.993368 6.874581 8.663234 9.073584 9.299129 8.998970 7.000243 7.858980 5.807975 6.841814 6.617629 5.765317 7.588218 8.826058 9.100835 8.865906 9.669896 7.695154 7.949248 8.611935 6.859635 4.220362 5.253895 3.131132 4.921785 3.277723 5.223583 2.104208 4.650494 2.730553 2.700550 2.867395 3.792910 1.106734 1.793975 0.000000 7.627763 6.973221 5.935518 7.616036 7.067242 8.973329 9.552425 9.572004 9.136520 7.077201 7.955384 5.918102 5.891246 5.395066 4.433798 6.213101 7.542587 7.817503 7.753682 8.309945 6.113197 6.377352 6.986590 5.204706 3.758024 4.489068 2.522942 4.452351 2.126547 5.107294 2.101524 4.122416 3.401310 3.814973 3.640501 4.212703 1.102790 1.797482 1.797257 0.000000 7.020737 7.297626 6.464820 8.091261 7.820921 8.307378 9.049429 8.349249 8.814828 6.032154 6.239016 4.762609 6.485503 6.474301 5.662841 7.621881 8.828936 9.623251 8.733412 9.267480 7.931156 8.764737 8.393843 7.121572 5.532727 3.583116 4.987830 2.425880 5.465703 2.592894 4.205986 1.445774 4.030417 4.969490 3.207330 4.212111 4.244380 3.355318 4.974631 4.854133 0.000000 7.525932 7.640470 6.712234 8.349419 8.192414 8.878409 9.540593 9.014272 9.412147 6.685222 6.994418 5.354048 7.099073 7.000498 6.100541 8.124583 9.399347 10.112839 9.361148 9.899075 8.323650 9.071056 8.852858 7.434380 5.754883 4.265053 5.017702 3.173137 5.420755 3.367742 4.038720 2.105248 3.923065 4.723977 2.993466 4.382749 3.745349 2.724889 4.330791 4.398962 1.106221 0.000000 7.870434 8.253465 7.471766 9.076018 8.756865 9.092933 9.876765 9.035541 9.589125 6.789503 6.871505 5.596894 7.077160 7.009343 6.204616 8.077926 9.276439 10.127045 9.225403 9.598925 8.310169 9.206904 8.643082 7.496212 6.461344 4.196140 5.934636 3.133625 6.321260 3.358116 5.237050 2.104595 5.131953 6.076127 4.310237 5.266833 5.190996 4.244897 5.945426 5.687805 1.106842 1.793450 0.000000 6.339605 6.746581 5.981343 7.488164 7.382699 7.597483 8.294322 7.577308 8.204060 5.429729 5.526743 4.201616 6.592175 6.782731 6.094125 8.010334 9.118920 9.930977 8.891455 9.594058 8.491308 9.325721 8.988722 7.766342 5.583366 3.763180 5.212316 2.523913 5.877642 2.193746 4.392797 2.096679 3.852532 4.726531 2.985185 3.864702 4.671692 3.896619 5.290394 5.436587 1.102540 1.798411 1.795092 0.000000 7.620813 7.649006 6.804057 8.575999 7.837795 8.869779 9.724712 9.055132 9.088419 6.485236 6.935090 5.309180 5.278765 4.842613 3.857581 5.762753 7.105079 7.837676 7.270226 7.483226 5.769355 6.593154 6.184921 4.859907 4.761430 2.777454 4.077559 2.420209 4.092457 3.406600 3.812733 1.447234 4.458420 5.485047 4.130636 4.681310 3.723209 3.102445 4.760250 3.754393 2.469403 2.765483 2.751149 3.401362 0.000000 8.295830 8.449769 7.675284 9.419196 8.610516 9.470927 10.382641 9.556277 9.661184 7.049541 7.376324 5.960921 5.657742 5.177436 4.269584 5.969196 7.263802 8.069454 7.477745 7.481636 5.897787 6.809774 6.117647 5.029594 5.633279 3.289514 5.057962 3.015614 5.020091 3.969430 4.894937 2.115147 5.491657 6.541747 5.123568 5.615137 4.817895 4.162925 5.848558 4.779012 2.907886 3.372242 2.763956 3.849028 1.107650 0.000000 8.282124 8.206659 7.276193 9.058366 8.447196 9.595371 10.383661 9.833241 9.864920 7.261632 7.753248 6.009207 6.177833 5.676825 4.624088 6.547092 7.939187 8.588602 8.161507 8.355216 6.407440 7.128730 6.862119 5.409278 5.266586 3.726623 4.375082 3.246090 4.287452 4.110979 3.884554 2.091064 4.588623 5.502522 4.147559 5.049611 3.383144 2.592856 4.314972 3.380108 2.616910 2.460075 2.899335 3.655666 1.104517 1.793426 0.000000 7.386576 7.283516 6.460581 8.237357 7.328270 8.601383 9.469985 8.876370 8.699657 6.267395 6.846226 5.176667 4.469082 3.892104 2.848232 4.761281 6.142017 6.816523 6.370162 6.574155 4.734087 5.520563 5.234447 3.816049 4.050436 2.412045 3.388787 2.548425 3.238453 3.637580 3.453661 2.096758 4.359080 5.364150 4.307188 4.534634 3.505320 3.206283 4.605245 3.318599 3.379808 3.647017 3.796182 4.178170 1.102638 1.797592 1.800782 0.000000 3.512347 3.539318 3.185074 4.636820 3.403737 4.504418 5.441792 4.889289 4.442085 2.409996 3.276451 2.021942 2.085359 2.946307 3.066727 4.223948 4.875330 5.563085 4.327457 5.626427 5.344584 5.985661 6.064147 5.196313 2.109273 2.118854 3.022250 2.888457 3.799633 2.940016 3.682245 4.142718 3.690738 4.463429 4.316929 2.836451 5.020446 5.324593 5.784174 5.329018 5.245956 5.844466 6.009918 5.087231 4.804262 5.402557 5.632343 4.288208 0.000000 2.380780 2.909079 3.193904 3.952580 2.727442 2.880779 3.934502 3.154848 2.693110 1.369425 2.059178 2.243307 3.122865 4.307100 4.764073 5.377487 5.558709 6.224942 4.691069 6.238532 6.704598 7.296874 7.327542 6.785310 3.673822 3.815179 4.759396 4.379827 5.599140 4.032480 5.331420 5.708561 4.967167 5.523802 5.577613 3.910211 6.741574 7.045784 7.373157 7.154717 6.599116 7.291266 7.306239 6.180055 6.558635 7.054130 7.424746 6.148090 1.940253 0.000000 C12H28N4O5Zn 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 0 345.5611999999999 AuxInfo=1/0/N:2;6;10;14;17;21;27;28;33;37;41;45;1;16;31;32;12;13;25;26;50;49;3;4;5;7;8;9;11;15;18;19;20;22;23;24;29;30;34;35;36;38;39;40;42;43;44;46;47;48/rA:50nN0C0H0H0H0C0H0H0H0C0H0O0O0C0H0N0C0H0H0H0C0H0H0H0O0O0C0C0H0H0N0N0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0ZnO0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0543,.4006,.029;3.6597,.4849,1.4082;2.9053,-.2911,1.6343;4.5331,.3232,2.074;3.2114,1.4737,1.6823;5.009,1.4221,-.2893;5.9388,1.2979,.3051;5.2908,1.3664,-1.3609;4.6284,2.4591,-.1063;2.8872,.4181,-.911;3.3958,.3242,-1.9241;2.0625,-.641,-.6802;-.8329,2.2126,-.344;-2.0248,2.0466,-.0644;-2.4521,1.0309,.0839;-2.9127,3.0308,.0755;-2.5387,4.4189,-.0807;-2.7561,4.977,.8495;-1.464,4.4891,-.3052;-3.1158,4.8785,-.9051;-4.2978,2.7668,.3902;-4.5736,3.2493,1.3469;-4.9554,3.1693,-.4033;-4.4684,1.6811,.4759;-.1232,.1386,1.6159;-.9319,-.5866,-1.1201;-.8688,-.8025,1.9098;-.5905,-1.7513,-1.3755;-1.9019,-.6131,2.2821;.4804,-1.9898,-1.558;-.5668,-2.0989,1.8426;-1.437,-2.7789,-1.4267;.7518,-2.569,1.4576;1.3414,-2.8272,2.3604;.6377,-3.4892,.8547;1.2971,-1.8143,.8568;-1.51,-3.1107,2.2648;-1.7023,-3.8213,1.4382;-1.105,-3.679,3.1238;-2.4638,-2.6446,2.5636;-1.0047,-4.0975,-1.8322;-1.2391,-4.84,-1.0463;-1.5204,-4.4028,-2.7628;.0826,-4.0984,-2.0145;-2.8496,-2.5952,-1.1706;-3.4165,-2.4981,-2.1172;-3.2383,-3.471,-.6212;-3.0064,-1.686,-.5669;.5681,.6684,-.3051;2.187,1.593,-.8427; 0.2382810 0.2102895 0.1419729 1 -2846.93738654 0.0000 PT43209.300S 2024-09-19T06:54:33.000 GINC-NODE5 SOFIA 2024-09-19T00:00:00.000 0 ZnODMF4wavefunction stability 0 1 Version=EM64L-G09RevD.01 HF=-2846.9373865 S2=0. S2-1=0. S2A=0. RMSD=5.387e-09 PG=C01 [X(C12H28N4O5Zn1)] 0 3.9119484831 -0.0059416087 0.6226791092 0 3.3188790981 0.429816719 1.856911395 0 2.4554031475 -0.2127266705 2.1096667731 0 4.0534924118 0.3647603302 2.686586565 0 2.9484073699 1.4860006566 1.8231559689 0 5.0143286215 0.8378836889 0.2633047709 0 5.8197097069 0.7881109326 1.0263223122 0 5.4518656449 0.5105981332 -0.7022286083 0 4.7299181226 1.9142339189 0.1436947961 0 2.9157129665 -0.1232661488 -0.4907088715 0 3.562315948 -0.4905758236 -1.3513359797 0 1.9502522479 -1.0337233624 -0.1839298051 0 -0.619420061 2.0264776698 -1.0028787932 0 -1.8514562736 2.0203605954 -0.9104602329 0 -2.4091385875 1.1028813752 -0.6215472612 0 -2.6328241659 3.0731979488 -1.1502285607 0 -2.0840820278 4.3536208606 -1.5378897054 0 -2.379332202 5.1296846895 -0.8067040853 0 -0.9864877279 4.288673047 -1.577313614 0 -2.4693815672 4.6480183749 -2.532350971 0 -4.0710596278 2.9947238928 -1.0371482708 0 -4.43636319 3.7080717605 -0.2743298137 0 -4.5466713413 3.2469576427 -2.0037219027 0 -4.374891089 1.9755137731 -0.7472324794 0 -0.4645802326 0.4251466899 1.4584405468 0 -0.9129174687 -0.861373184 -1.1510877686 0 -1.348740035 -0.3620017235 1.8139919075 0 -0.6701467599 -2.0755523163 -1.0797967177 0 -2.399167589 -0.0138055637 1.9456047423 0 0.3820440707 -2.4294856322 -1.0118825787 0 -1.1889903231 -1.6566633856 2.087656258 0 -1.6093032112 -3.0202063973 -1.0542899311 0 0.1115584968 -2.3010888048 2.0561997988 0 0.5197463645 -2.3827346856 3.0838849766 0 -0.0105331127 -3.3262468617 1.6593817208 0 0.8260706215 -1.7518872082 1.4114870725 0 -2.295236465 -2.4673629521 2.5465954902 0 -2.4353620799 -3.3362247079 1.8752225568 0 -2.0964622023 -2.8460861137 3.5673391817 0 -3.2248833361 -1.874326527 2.5611174849 0 -1.2713723005 -4.4257467977 -1.0771036296 0 -1.7083098878 -4.9427412537 -0.2021598377 0 -1.6666108544 -4.9021548821 -1.9946660761 0 -0.1760815502 -4.5505407264 -1.058159549 0 -3.0144191106 -2.6766922759 -1.1004912817 0 -3.4117778523 -2.7631562452 -2.1307915453 0 -3.5810618447 -3.3669680862 -0.4505739672 0 -3.1594620254 -1.6418003748 -0.748678705 0 0.5739668996 0.4348308072 -0.3774125789 0 2.3512646509 1.0835320327 -0.8075055455 Gaussian 09 GINC-NODE5 SOFIA IICO2 frequencies and NBO EM64L-G09RevD.01 19-Sep-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C12H28N4O5Zn)] UM06 def2SVPP Freq #UM06/Def2svpp Freq=NoRaman SCRF=(SMD,solvent=n,n-dimethylformamide) Integral=SuperFineGrid POP=NBORead #SCF=Tight geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.5611999999999 AuxInfo=1/0/N:2;6;10;14;17;21;27;28;33;37;41;45;1;16;31;32;12;13;25;26;50;49;3;4;5;7;8;9;11;15;18;19;20;22;23;24;29;30;34;35;36;38;39;40;42;43;44;46;47;48/rA:50nN0C0H0H0H0C0H0H0H0C0H0O0O0C0H0N0C0H0H0H0C0H0H0H0O0O0C0C0H0H0N0N0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0ZnO0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9119,-.0059,.6227;3.3189,.4298,1.8569;2.4554,-.2127,2.1097;4.0535,.3648,2.6866;2.9484,1.486,1.8232;5.0143,.8379,.2633;5.8197,.7881,1.0263;5.4519,.5106,-.7022;4.7299,1.9142,.1437;2.9157,-.1233,-.4907;3.5623,-.4906,-1.3513;1.9503,-1.0337,-.1839;-.6194,2.0265,-1.0029;-1.8515,2.0204,-.9105;-2.4091,1.1029,-.6215;-2.6328,3.0732,-1.1502;-2.0841,4.3536,-1.5379;-2.3793,5.1297,-.8067;-.9865,4.2887,-1.5773;-2.4694,4.648,-2.5324;-4.0711,2.9947,-1.0371;-4.4364,3.7081,-.2743;-4.5467,3.247,-2.0037;-4.3749,1.9755,-.7472;-.4646,.4251,1.4584;-.9129,-.8614,-1.1511;-1.3487,-.362,1.814;-.6701,-2.0756,-1.0798;-2.3992,-.0138,1.9456;.382,-2.4295,-1.0119;-1.189,-1.6567,2.0877;-1.6093,-3.0202,-1.0543;.1116,-2.3011,2.0562;.5197,-2.3827,3.0839;-.0105,-3.3262,1.6594;.8261,-1.7519,1.4115;-2.2952,-2.4674,2.5466;-2.4354,-3.3362,1.8752;-2.0965,-2.8461,3.5673;-3.2249,-1.8743,2.5611;-1.2714,-4.4257,-1.0771;-1.7083,-4.9427,-.2022;-1.6666,-4.9022,-1.9947;-.1761,-4.5505,-1.0582;-3.0144,-2.6767,-1.1005;-3.4118,-2.7632,-2.1308;-3.5811,-3.367,-.4506;-3.1595,-1.6418,-.7487;.574,.4348,-.3774;2.3513,1.0835,-.8075; NProcShared=32 Chk=ZnODMF4.chk #UM06/Def2svpp Freq=NoRaman SCRF=(SMD,solvent=n,n-dimethylformamide) I 1/10=4,29=2,30=1,38=1/1,3 2/12=2,40=1/2 3/5=43,7=202,11=2,14=-4,16=1,25=1,30=1,70=32201,71=2,72=148,74=-54,75=-7,116=2,140=1/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=148,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1,40=2/1,7 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 IICO2 frequencies and NBO Redundant internal coordinates found in file. Structure from the checkpoint file: "ZnODMF4.chk" Charge = 0 Multiplicity = 1 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 1 1 1 2 2 2 6 6 6 10 10 12 13 13 14 14 16 16 17 17 17 21 21 21 25 25 26 26 27 27 28 28 31 31 32 32 33 33 33 37 37 37 41 41 41 45 45 45 49 2 6 10 3 4 5 7 8 9 11 12 49 14 49 15 16 17 21 18 19 20 22 23 24 27 49 28 49 29 31 30 32 33 37 41 45 34 35 36 38 39 40 42 43 44 46 47 48 50 1.437 1.434 1.4986 1.1056 1.1101 1.1198 1.1105 1.1094 1.1197 1.1374 1.362 2.0219 1.2355 2.0854 1.1119 1.3329 1.446 1.4448 1.1064 1.1002 1.1064 1.1064 1.1064 1.1023 1.236 2.1093 1.2403 2.1189 1.1144 1.3329 1.1122 1.3323 1.4518 1.4463 1.4458 1.4472 1.1088 1.106 1.1081 1.1069 1.1067 1.1028 1.1062 1.1068 1.1025 1.1077 1.1045 1.1026 1.9403 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 1 3 3 4 1 1 1 7 7 8 1 1 11 10 14 13 13 15 14 14 17 16 16 16 18 18 19 16 16 16 22 22 23 27 28 25 25 29 26 26 30 27 27 33 28 28 41 31 31 31 34 34 35 31 31 31 38 38 39 32 32 32 42 42 43 32 32 32 46 46 47 12 12 12 12 13 13 13 25 26 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 12 13 14 14 14 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 26 27 27 27 28 28 28 31 31 31 32 32 32 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 49 49 49 6 10 10 3 4 5 4 5 5 7 8 9 8 9 9 11 12 12 49 49 15 16 16 17 21 21 18 19 20 19 20 20 22 23 24 23 24 24 49 49 29 31 31 30 32 32 33 37 37 41 45 45 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 13 25 26 50 25 26 50 26 50 110.7367 112.7985 111.7716 110.0264 110.5518 113.3704 108.175 107.2576 107.2625 111.035 110.3459 113.4006 107.3809 107.4988 106.9054 102.0943 110.8672 110.9481 88.5921 122.9867 121.5797 124.5567 113.8608 121.6833 121.7752 116.5415 110.0401 109.6285 110.1475 109.3485 108.3273 109.3247 110.3407 110.314 110.1924 108.2642 108.8918 108.788 127.2648 116.138 120.6131 126.2924 113.0919 120.015 123.8656 116.1085 122.2812 121.1954 116.3131 121.6171 121.0301 117.2056 110.0225 108.6817 111.7313 107.7532 109.7786 108.7736 110.1425 110.3109 110.3374 108.2719 108.8672 108.8615 110.4594 110.3687 109.9968 108.2687 109.0199 108.6789 111.0674 109.3276 109.8954 108.3307 108.8359 109.3497 166.5528 104.3902 93.9152 68.9328 89.0137 87.4675 101.6854 88.2511 140.0312 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A86 A87 25 25 49 49 50 50 12 12 -1 -2 173.323 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 232.0267 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 6 6 6 10 10 10 2 2 2 10 10 10 2 2 6 6 1 11 10 10 10 10 49 49 14 14 14 14 13 13 15 15 14 14 14 21 21 21 14 14 14 17 17 17 49 49 27 27 27 49 49 28 28 28 28 25 25 29 29 26 26 30 30 27 27 27 37 37 37 27 27 27 33 33 33 28 28 28 45 45 45 28 28 28 41 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 12 12 49 49 49 49 14 14 49 49 49 49 16 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 27 27 49 49 49 28 28 49 49 49 49 31 31 31 31 32 32 32 32 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 3 4 5 3 4 5 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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum 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. 0.00088 0.00092 0.00119 0.00137 0.00154 0.00243 0.00307 0.00326 0.00341 0.00475 0.00513 0.00582 0.00719 0.00798 0.00869 0.00996 0.01025 0.01478 0.01818 0.02053 0.02281 0.02489 0.02525 0.03222 0.03277 0.03470 0.04110 0.04637 0.05137 0.05248 0.05438 0.05462 0.05548 0.05578 0.05601 0.05617 0.05637 0.05645 0.05704 0.05710 0.05744 0.05766 0.05775 0.05812 0.05871 0.05912 0.05950 0.06291 0.07337 0.07540 0.07940 0.10340 0.10773 0.11661 0.11789 0.11995 0.12348 0.12374 0.12513 0.12577 0.12857 0.12896 0.13024 0.13485 0.13942 0.14666 0.15042 0.15046 0.15443 0.15960 0.15974 0.16113 0.16264 0.16418 0.16742 0.16838 0.16921 0.17060 0.17096 0.17188 0.17339 0.17472 0.17478 0.18449 0.18986 0.19908 0.21061 0.21343 0.21504 0.22026 0.22102 0.22277 0.23719 0.26629 0.27653 0.29051 0.29569 0.29886 0.30342 0.31725 0.31826 0.32000 0.32327 0.32349 0.32404 0.32497 0.32741 0.32764 0.32771 0.32783 0.32894 0.32899 0.32936 0.32971 0.33004 0.33017 0.33038 0.33520 0.33705 0.34127 0.34202 0.34261 0.34380 0.34925 0.37131 0.37523 0.37919 0.38275 0.38853 0.39132 0.39269 0.39686 0.40230 0.45054 0.52568 0.53312 0.54423 0.56639 0.60048 0.80184 0.81171 0.82681 0.89187 4.91516 Angle between quadratic step and forces= 81.44 degrees. 1 2 0.00046882 0.00000015 0.00000011 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 2.71552 2.70992 2.83199 2.08927 2.09772 2.11608 2.09863 2.09650 2.11592 2.14938 2.57389 3.82092 2.33478 3.94076 2.10112 2.51872 2.73252 2.73029 2.09076 2.07912 2.09076 2.09086 2.09077 2.08312 2.33575 3.98595 2.34376 4.00405 2.10597 2.51877 2.10175 2.51769 2.74349 2.73302 2.73212 2.73488 2.09531 2.09011 2.09394 2.09180 2.09142 2.08397 2.09045 2.09163 2.08350 2.09316 2.08723 2.08368 3.66655 1.93272 1.96870 1.95078 1.92032 1.92949 1.97869 1.88801 1.87200 1.87208 1.93793 1.92590 1.97921 1.87415 1.87621 1.86585 1.78188 1.93500 1.93641 1.54622 2.14652 2.12197 2.17392 1.98725 2.12377 2.12538 2.03403 1.92056 1.91338 1.92244 1.90849 1.89067 1.90808 1.92581 1.92534 1.92322 1.88957 1.90052 1.89871 2.22119 2.02699 2.10510 2.20422 1.97383 2.09466 2.16186 2.02648 2.13421 2.11526 2.03005 2.12262 2.11237 2.04562 1.92025 1.89685 1.95008 1.88065 1.91600 1.89846 1.92235 1.92529 1.92575 1.88970 1.90009 1.89999 1.92788 1.92630 1.91981 1.88965 1.90276 1.89680 1.93849 1.90813 1.91804 1.89073 1.89954 1.90851 2.90690 1.82195 1.63913 1.20310 1.55358 1.52660 1.77474 1.54027 2.44401 3.02506 4.04963 3.11696 -1.08195 1.02084 0.91591 3.00019 -1.18021 1.08921 -3.11801 -1.02545 -2.98296 -0.90700 1.18556 -3.12320 -1.05973 0.96866 3.03214 2.10482 -2.21124 0.87952 -2.18016 2.54625 0.05339 -0.15669 2.99626 2.36025 -0.86069 0.68031 3.13661 -0.01114 3.12991 3.14103 -0.00111 -2.11172 -0.01210 2.08817 1.03039 3.13000 -1.05290 2.09036 -2.10576 -0.00898 -1.05175 1.03532 3.13210 -1.95560 1.19697 -1.37014 1.79048 0.26339 -0.41339 2.70637 0.18805 3.09582 -1.63246 1.25906 0.05280 3.09902 -3.07852 -0.03231 3.05485 -0.00762 -0.10780 3.11292 1.72638 -2.50147 -0.40651 -1.32421 0.73112 2.82608 2.15713 -2.04104 0.05893 -1.07440 1.01061 3.11058 2.15748 -2.03660 0.05624 -1.06034 1.02876 3.12160 1.70264 -2.49506 -0.40027 -1.36320 0.72229 2.81708 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 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-0.00002 0.00002 -0.00008 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00002 -0.00001 0.00001 -0.00001 -0.00012 -0.00012 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00009 -0.00001 0.00007 0.00001 -0.00009 0.00007 -0.00007 -0.00006 -0.00008 0.00000 -0.00017 -0.00026 -0.00026 -0.00025 -0.00027 -0.00028 -0.00026 -0.00002 -0.00003 0.00000 -0.00005 -0.00006 -0.00003 -0.00026 -0.00026 -0.00025 -0.00025 -0.00001 0.00001 -0.00076 -0.00017 -0.00012 0.00001 -0.00008 -0.00001 0.00052 -0.00005 -0.00011 -0.00018 -0.00021 0.00018 -0.00014 0.00025 0.00047 0.00046 0.00047 0.00009 0.00009 0.00010 -0.00086 -0.00087 -0.00090 -0.00048 -0.00050 -0.00052 0.00009 0.00006 0.00008 0.00020 0.00013 0.00001 -0.00002 0.00009 0.00019 0.00011 0.00023 0.00011 0.00000 0.00008 -0.00002 -0.00018 0.00014 -0.00021 0.00011 -0.00043 -0.00045 -0.00042 -0.00032 -0.00034 -0.00032 -0.00013 -0.00012 -0.00014 -0.00023 -0.00022 -0.00024 0.00015 0.00017 0.00016 -0.00015 -0.00013 -0.00015 -0.00059 -0.00056 -0.00058 -0.00028 -0.00026 -0.00028 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00000 -0.00006 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00010 0.00000 0.00012 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00004 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00008 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 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0.2382810 0.2102895 0.1419729 1 -2846.93738654 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.2190, EpsInf= 2.0463) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 5.45D-14 1.00D-09 XBig12= 2.99D+02 4.54D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 5.45D-14 1.00D-09 XBig12= 5.54D+01 9.26D-01. 150 vectors produced by pass 2 Test12= 5.45D-14 1.00D-09 XBig12= 5.30D-01 3.98D-02. 150 vectors produced by pass 3 Test12= 5.45D-14 1.00D-09 XBig12= 3.74D-03 3.88D-03. 150 vectors produced by pass 4 Test12= 5.45D-14 1.00D-09 XBig12= 9.08D-06 1.96D-04. 133 vectors produced by pass 5 Test12= 5.45D-14 1.00D-09 XBig12= 1.39D-08 5.25D-06. 30 vectors produced by pass 6 Test12= 5.45D-14 1.00D-09 XBig12= 1.93D-11 2.06D-07. 3 vectors produced by pass 7 Test12= 5.45D-14 1.00D-09 XBig12= 2.55D-14 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 916 with 153 vectors. Isotropic polarizability for W= 0.000000 253.02 Bohr**3. 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26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8439 33.8343 39.0923 43.5615 48.6846 55.8653 63.7595 73.3265 76.7010 81.7964 98.0022 108.7889 114.6836 118.7610 119.9353 130.6251 139.8668 144.0744 152.0540 160.0928 165.1650 174.0492 187.7626 217.9104 222.7648 230.0656 236.5822 244.1173 269.8161 275.6751 278.2142 304.5422 311.4400 329.2941 338.3223 363.7341 379.9120 385.9723 388.8790 394.5432 409.2698 416.9627 424.2904 431.5636 444.1550 547.5837 639.2785 671.6212 687.0347 698.1233 807.2283 884.5423 885.9684 892.0464 899.4608 989.6592 1031.7853 1034.9250 1056.3204 1062.3549 1063.2420 1068.2071 1072.3304 1088.0145 1103.2957 1104.1645 1106.0516 1107.2755 1108.5528 1110.0475 1140.3039 1157.0305 1158.9478 1159.6399 1164.1546 1176.4814 1259.7231 1267.5169 1285.1347 1296.9095 1297.9356 1329.1379 1373.9326 1374.8721 1386.4176 1387.6856 1390.1010 1395.0969 1395.7223 1399.0758 1402.3875 1405.2610 1406.5411 1407.0854 1409.3890 1412.7244 1412.9744 1415.3615 1418.1398 1421.7106 1422.6511 1424.1334 1432.3233 1434.8215 1435.6695 1440.3500 1440.9341 1442.5536 1450.0370 1463.3640 1523.7256 1527.7249 1534.2573 1729.1418 1747.2107 1776.4226 2693.2975 2879.5312 2891.3799 2962.1146 2991.8879 2992.4674 2992.9858 2994.9654 2998.1479 2999.5481 3001.4373 3002.9603 3035.8832 3037.1260 3045.9091 3069.6802 3084.2611 3085.9810 3087.2121 3087.8551 3089.9336 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 09 19-Sep-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C12H28N4O5Zn)] UM06 def2SVPP SP #UM06/Def2svpp SCRF=(SMD,solvent=n,n-dimethylformamide) Integral=SuperFineGrid POP=NONE #SCF=Tight geom=check guess=read output=wfn 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.5611999999999 AuxInfo=1/0/N:2;6;10;14;17;21;27;28;33;37;41;45;1;16;31;32;12;13;25;26;50;49;3;4;5;7;8;9;11;15;18;19;20;22;23;24;29;30;34;35;36;38;39;40;42;43;44;46;47;48/rA:50nN0C0H0H0H0C0H0H0H0C0H0O0O0C0H0N0C0H0H0H0C0H0H0H0O0O0C0C0H0H0N0N0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0ZnO0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9119,-.0059,.6227;3.3189,.4298,1.8569;2.4554,-.2127,2.1097;4.0535,.3648,2.6866;2.9484,1.486,1.8232;5.0143,.8379,.2633;5.8197,.7881,1.0263;5.4519,.5106,-.7022;4.7299,1.9142,.1437;2.9157,-.1233,-.4907;3.5623,-.4906,-1.3513;1.9503,-1.0337,-.1839;-.6194,2.0265,-1.0029;-1.8515,2.0204,-.9105;-2.4091,1.1029,-.6215;-2.6328,3.0732,-1.1502;-2.0841,4.3536,-1.5379;-2.3793,5.1297,-.8067;-.9865,4.2887,-1.5773;-2.4694,4.648,-2.5324;-4.0711,2.9947,-1.0371;-4.4364,3.7081,-.2743;-4.5467,3.247,-2.0037;-4.3749,1.9755,-.7472;-.4646,.4251,1.4584;-.9129,-.8614,-1.1511;-1.3487,-.362,1.814;-.6701,-2.0756,-1.0798;-2.3992,-.0138,1.9456;.382,-2.4295,-1.0119;-1.189,-1.6567,2.0877;-1.6093,-3.0202,-1.0543;.1116,-2.3011,2.0562;.5197,-2.3827,3.0839;-.0105,-3.3262,1.6594;.8261,-1.7519,1.4115;-2.2952,-2.4674,2.5466;-2.4354,-3.3362,1.8752;-2.0965,-2.8461,3.5673;-3.2249,-1.8743,2.5611;-1.2714,-4.4257,-1.0771;-1.7083,-4.9427,-.2022;-1.6666,-4.9022,-1.9947;-.1761,-4.5505,-1.0582;-3.0144,-2.6767,-1.1005;-3.4118,-2.7632,-2.1308;-3.5811,-3.367,-.4506;-3.1595,-1.6418,-.7487;.574,.4348,-.3774;2.3513,1.0835,-.8075; NProcShared=32 Chk=ZnODMF4.chk #UM06/Def2svpp SCRF=(SMD,solvent=n,n-dimethylformamide) Integral=Super 1/29=2,38=1/1 2/12=2,40=1/2 3/5=43,7=202,11=2,14=-4,16=1,25=1,30=1,70=32201,72=148,74=-54,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=148/2 99/5=1,6=100,9=1/99 ZnODMF4 wfn Redundant internal coordinates found in file. Structure from the checkpoint file: "ZnODMF4.chk" Charge = 0 Multiplicity = 1 def2SVPP (5D, 7F) 397 A 374 A 374 708 397 99 99 2707.2881696534 50 50 50 1.00e+00 60 F 0.000000 1.436992 0.000000 2.091750 1.105594 0.000000 2.101706 1.110068 1.794496 0.000000 2.143700 1.119783 1.791875 1.795524 0.000000 1.434027 2.362340 3.325798 2.649405 2.668562 0.000000 2.105469 2.659400 3.673400 2.460737 3.060453 1.110546 0.000000 2.096077 3.332470 4.172378 3.668894 3.687313 1.109418 1.788913 0.000000 2.141395 2.670138 3.682720 3.053640 2.485509 1.119699 1.798563 1.790807 0.000000 1.498627 2.445356 2.642318 3.409973 2.818648 2.428278 3.400763 2.622708 2.800931 0.000000 2.062486 3.346526 3.644310 4.156642 3.789609 2.545626 3.519109 2.234746 3.062927 1.137405 0.000000 2.356948 2.860091 2.487931 3.823511 3.372494 3.618217 4.444827 3.861976 4.065013 1.362043 2.063152 0.000000 5.225559 5.122297 4.914928 6.181389 4.583446 5.895346 6.863935 6.264886 5.471988 4.169039 4.893250 4.079059 0.000000 6.298671 6.076228 5.714620 7.109724 5.549494 7.065053 8.007269 7.460647 6.666108 5.243780 5.983987 4.930341 1.235513 0.000000 6.537104 6.277417 5.731851 7.297546 5.901411 7.480712 8.398125 7.883698 7.225650 5.465766 6.223340 4.874513 2.049765 1.111867 0.000000 7.447036 7.173083 6.878537 8.170900 6.519997 8.091579 9.022435 8.492928 7.564880 6.437283 7.149873 6.229376 2.274012 1.332851 2.052239 0.000000 7.721802 7.490855 7.400211 8.451451 6.696702 8.123555 9.042011 8.500451 7.430271 6.792426 7.441966 6.865314 2.801262 2.427321 3.393030 1.445988 0.000000 8.246090 7.851956 7.773110 8.734347 6.969749 8.615724 9.456931 9.092554 7.860269 7.465310 8.196776 7.557827 3.572908 3.155521 4.031168 2.100334 1.106382 0.000000 6.875926 6.724645 6.760402 7.679800 5.907755 7.162794 8.084379 7.516117 6.424728 5.989415 6.601810 6.236495 2.362677 2.517559 3.617554 2.090504 1.100221 1.800321 0.000000 8.504995 8.400167 8.332387 9.387838 7.636834 8.850917 9.811833 9.122157 8.152589 7.478817 8.011325 7.571686 3.554451 3.149118 4.027753 2.101674 1.106381 1.793870 1.800055 0.000000 8.688351 8.340595 7.923692 9.316182 7.728551 9.428012 10.341875 9.847292 8.945337 7.670427 8.397288 7.294694 3.585037 2.427359 2.552210 1.444807 2.458744 2.733698 3.388313 2.744884 0.000000 9.181113 8.685213 8.279646 9.592831 7.991989 9.891542 10.742667 10.401154 9.349509 8.293310 9.097662 7.954976 4.234099 3.151948 3.319219 2.103097 2.747097 2.556518 3.733163 3.138658 1.106437 0.000000 9.435443 9.203676 8.827142 10.211213 8.597800 10.117103 11.076504 10.447597 9.614711 8.326752 8.952678 7.990362 4.232560 3.156572 3.328140 2.102725 2.739717 3.110446 3.733886 2.560772 1.106387 1.793207 0.000000 8.629863 8.268304 7.720310 9.242472 7.776710 9.511721 10.415628 9.935449 9.148500 7.591020 8.333414 7.027109 3.764507 2.529106 2.154406 2.098121 3.395341 3.732906 4.185811 3.736294 1.102340 1.796990 1.795785 0.000000 4.476420 3.804388 3.058967 4.682411 3.592619 5.622912 6.309578 6.299216 5.561362 3.940345 4.994926 3.264521 2.940464 3.174874 2.926941 4.303326 5.199393 5.561460 4.941156 6.146405 5.083049 5.436465 6.050839 4.749649 0.000000 5.211271 5.350078 4.732742 6.395027 5.409817 6.326154 7.265685 6.526427 6.420440 3.954657 4.495031 3.027018 2.906508 3.040254 2.525349 4.294057 5.358862 6.177519 5.168177 5.889301 4.985612 5.836369 5.550634 4.494028 2.943769 0.000000 5.405631 4.734500 3.818535 5.520301 4.677678 6.658303 7.302729 7.303495 6.702330 4.853267 5.844168 3.914876 3.764506 3.653904 3.033509 4.715514 5.832061 6.171611 5.767231 6.726577 5.177609 5.519058 6.150308 4.602330 1.236025 3.038258 0.000000 5.308230 5.550987 4.838580 6.515638 5.848566 6.527273 7.399631 6.656558 6.824663 4.125147 4.527651 2.958796 4.103065 4.266224 3.651921 5.510598 6.598737 7.410218 6.391476 7.110103 6.105385 6.948631 6.649075 5.499715 3.569090 1.240262 3.430854 0.000000 6.448285 5.735915 4.861414 6.506088 5.555265 7.649538 8.308917 8.302093 7.601847 5.847697 6.829086 4.949000 4.002975 3.548933 2.799528 4.378170 5.595393 5.833617 5.737416 6.464489 4.554480 4.788595 5.553515 3.887447 2.042703 3.537911 1.114433 4.048872 0.000000 4.583185 5.003058 4.353953 5.913207 5.473088 5.810324 6.638932 5.868822 6.253580 3.465508 3.740151 2.256753 4.567124 4.979954 4.518925 6.275994 7.236643 8.050364 6.879408 7.780329 7.018035 7.837770 7.582743 6.488643 3.868875 2.038450 3.905851 1.112199 4.724127 0.000000 5.557933 4.972678 3.920082 5.650531 5.202342 6.930526 7.498348 7.522064 7.180792 5.084079 5.980079 3.924666 4.841626 4.790414 4.055075 5.911019 7.075966 7.473203 6.987134 7.920409 6.301280 6.701104 7.215185 5.601720 2.292295 3.346366 1.332877 3.236885 2.045407 3.559852 0.000000 6.510164 6.683168 5.866379 7.584155 7.025548 7.777751 8.603631 7.902571 8.122167 5.402375 5.764799 4.168222 5.143105 5.048430 4.222186 6.179513 7.404905 8.189931 7.353990 7.856594 6.499225 7.339641 6.986193 5.718390 4.415276 2.270437 3.919309 1.332305 4.319919 2.077550 3.450759 0.000000 4.665367 4.217163 3.139701 4.800311 4.737517 6.091369 6.571666 6.635766 6.538797 4.369547 5.176580 3.163098 5.349778 5.597269 5.011113 6.833431 7.875499 8.343689 7.604807 8.718150 7.423525 7.888281 8.304390 6.802705 2.849844 3.661834 2.439507 3.239815 3.398182 3.082658 1.451792 3.626795 0.000000 4.818061 4.153439 3.066725 4.493766 4.738665 6.207199 6.509796 6.857976 6.695835 4.860409 5.701638 3.813764 6.118864 6.400363 5.870103 7.591681 8.574334 8.943030 8.276666 9.482008 8.183855 8.540407 9.123912 7.591394 3.390452 4.722506 3.031045 4.341250 3.927794 4.098348 2.106996 4.697203 1.108792 0.000000 5.242618 5.023148 3.997200 5.585247 5.651538 6.673698 7.163828 7.080705 7.227159 4.841992 5.465410 3.535271 6.009163 6.211223 5.529297 7.464798 8.573361 9.121160 8.331608 9.338387 7.982094 8.532810 8.786461 7.276543 3.784110 3.845600 3.255987 3.082600 4.093869 2.844987 2.087987 3.164449 1.106038 1.789028 0.000000 3.632243 3.342503 2.347593 4.064767 3.893289 5.056356 5.615726 5.566382 5.503432 3.261497 4.087926 2.079639 4.711120 5.175949 4.769645 6.465894 7.378688 7.908920 6.979016 8.208085 7.246242 7.768291 8.094347 6.753043 2.531296 3.222404 2.612201 2.924025 3.702482 2.555195 2.127614 3.690493 1.108063 1.813482 1.799991 0.000000 6.949043 6.355125 5.276634 6.953192 6.606682 8.340732 8.874778 8.912951 8.621202 6.471012 7.308384 5.247406 5.966719 5.682239 4.774594 6.669204 7.953202 8.304627 8.022685 8.743836 6.769871 7.118851 7.643808 5.908758 3.591935 4.261792 2.421799 3.993138 2.528228 4.453317 1.446250 3.707090 2.461869 2.867049 2.597056 3.397489 0.000000 7.276538 6.877114 5.807821 7.514042 7.227831 8.690187 9.266984 9.146019 9.050235 6.674934 7.381093 5.364255 6.351353 6.065804 5.093153 7.090349 8.420597 8.880737 8.494605 9.120088 7.158095 7.631952 7.927303 6.233266 4.266802 4.195388 3.167096 3.665709 3.323362 4.134650 2.102260 3.060112 2.755188 3.332068 2.434437 3.655423 1.106932 0.000000 7.269006 6.556144 5.457002 6.993368 6.874581 8.663234 9.073584 9.299129 8.998970 7.000243 7.858980 5.807975 6.841814 6.617629 5.765317 7.588218 8.826058 9.100835 8.865906 9.669896 7.695154 7.949248 8.611935 6.859635 4.220362 5.253895 3.131132 4.921785 3.277723 5.223583 2.104208 4.650494 2.730553 2.700550 2.867395 3.792910 1.106734 1.793975 0.000000 7.627763 6.973221 5.935518 7.616036 7.067242 8.973329 9.552425 9.572004 9.136520 7.077201 7.955384 5.918102 5.891246 5.395066 4.433798 6.213101 7.542587 7.817503 7.753682 8.309945 6.113197 6.377352 6.986590 5.204706 3.758024 4.489068 2.522942 4.452351 2.126547 5.107294 2.101524 4.122416 3.401310 3.814973 3.640501 4.212703 1.102790 1.797482 1.797257 0.000000 7.020737 7.297626 6.464820 8.091261 7.820921 8.307378 9.049429 8.349249 8.814828 6.032154 6.239016 4.762609 6.485503 6.474301 5.662841 7.621881 8.828936 9.623251 8.733412 9.267480 7.931156 8.764737 8.393843 7.121572 5.532727 3.583116 4.987830 2.425880 5.465703 2.592894 4.205986 1.445774 4.030417 4.969490 3.207330 4.212111 4.244380 3.355318 4.974631 4.854133 0.000000 7.525932 7.640470 6.712234 8.349419 8.192414 8.878409 9.540593 9.014272 9.412147 6.685222 6.994418 5.354048 7.099073 7.000498 6.100541 8.124583 9.399347 10.112839 9.361148 9.899075 8.323650 9.071056 8.852858 7.434380 5.754883 4.265053 5.017702 3.173137 5.420755 3.367742 4.038720 2.105248 3.923065 4.723977 2.993466 4.382749 3.745349 2.724889 4.330791 4.398962 1.106221 0.000000 7.870434 8.253465 7.471766 9.076018 8.756865 9.092933 9.876765 9.035541 9.589125 6.789503 6.871505 5.596894 7.077160 7.009343 6.204616 8.077926 9.276439 10.127045 9.225403 9.598925 8.310169 9.206904 8.643082 7.496212 6.461344 4.196140 5.934636 3.133625 6.321260 3.358116 5.237050 2.104595 5.131953 6.076127 4.310237 5.266833 5.190996 4.244897 5.945426 5.687805 1.106842 1.793450 0.000000 6.339605 6.746581 5.981343 7.488164 7.382699 7.597483 8.294322 7.577308 8.204060 5.429729 5.526743 4.201616 6.592175 6.782731 6.094125 8.010334 9.118920 9.930977 8.891455 9.594058 8.491308 9.325721 8.988722 7.766342 5.583366 3.763180 5.212316 2.523913 5.877642 2.193746 4.392797 2.096679 3.852532 4.726531 2.985185 3.864702 4.671692 3.896619 5.290394 5.436587 1.102540 1.798411 1.795092 0.000000 7.620813 7.649006 6.804057 8.575999 7.837795 8.869779 9.724712 9.055132 9.088419 6.485236 6.935090 5.309180 5.278765 4.842613 3.857581 5.762753 7.105079 7.837676 7.270226 7.483226 5.769355 6.593154 6.184921 4.859907 4.761430 2.777454 4.077559 2.420209 4.092457 3.406600 3.812733 1.447234 4.458420 5.485047 4.130636 4.681310 3.723209 3.102445 4.760250 3.754393 2.469403 2.765483 2.751149 3.401362 0.000000 8.295830 8.449769 7.675284 9.419196 8.610516 9.470927 10.382641 9.556277 9.661184 7.049541 7.376324 5.960921 5.657742 5.177436 4.269584 5.969196 7.263802 8.069454 7.477745 7.481636 5.897787 6.809774 6.117647 5.029594 5.633279 3.289514 5.057962 3.015614 5.020091 3.969430 4.894937 2.115147 5.491657 6.541747 5.123568 5.615137 4.817895 4.162925 5.848558 4.779012 2.907886 3.372242 2.763956 3.849028 1.107650 0.000000 8.282124 8.206659 7.276193 9.058366 8.447196 9.595371 10.383661 9.833241 9.864920 7.261632 7.753248 6.009207 6.177833 5.676825 4.624088 6.547092 7.939187 8.588602 8.161507 8.355216 6.407440 7.128730 6.862119 5.409278 5.266586 3.726623 4.375082 3.246090 4.287452 4.110979 3.884554 2.091064 4.588623 5.502522 4.147559 5.049611 3.383144 2.592856 4.314972 3.380108 2.616910 2.460075 2.899335 3.655666 1.104517 1.793426 0.000000 7.386576 7.283516 6.460581 8.237357 7.328270 8.601383 9.469985 8.876370 8.699657 6.267395 6.846226 5.176667 4.469082 3.892104 2.848232 4.761281 6.142017 6.816523 6.370162 6.574155 4.734087 5.520563 5.234447 3.816049 4.050436 2.412045 3.388787 2.548425 3.238453 3.637580 3.453661 2.096758 4.359080 5.364150 4.307188 4.534634 3.505320 3.206283 4.605245 3.318599 3.379808 3.647017 3.796182 4.178170 1.102638 1.797592 1.800782 0.000000 3.512347 3.539318 3.185074 4.636820 3.403737 4.504418 5.441792 4.889289 4.442085 2.409996 3.276451 2.021942 2.085359 2.946307 3.066727 4.223948 4.875330 5.563085 4.327457 5.626427 5.344584 5.985661 6.064147 5.196313 2.109273 2.118854 3.022250 2.888457 3.799633 2.940016 3.682245 4.142718 3.690738 4.463429 4.316929 2.836451 5.020446 5.324593 5.784174 5.329018 5.245956 5.844466 6.009918 5.087231 4.804262 5.402557 5.632343 4.288208 0.000000 2.380780 2.909079 3.193904 3.952580 2.727442 2.880779 3.934502 3.154848 2.693110 1.369425 2.059178 2.243307 3.122865 4.307100 4.764073 5.377487 5.558709 6.224942 4.691069 6.238532 6.704598 7.296874 7.327542 6.785310 3.673822 3.815179 4.759396 4.379827 5.599140 4.032480 5.331420 5.708561 4.967167 5.523802 5.577613 3.910211 6.741574 7.045784 7.373157 7.154717 6.599116 7.291266 7.306239 6.180055 6.558635 7.054130 7.424746 6.148090 1.940253 0.000000 C12H28N4O5Zn 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 0 345.5611999999999 AuxInfo=1/0/N:2;6;10;14;17;21;27;28;33;37;41;45;1;16;31;32;12;13;25;26;50;49;3;4;5;7;8;9;11;15;18;19;20;22;23;24;29;30;34;35;36;38;39;40;42;43;44;46;47;48/rA:50nN0C0H0H0H0C0H0H0H0C0H0O0O0C0H0N0C0H0H0H0C0H0H0H0O0O0C0C0H0H0N0N0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0ZnO0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0543,.4006,.029;3.6597,.4849,1.4082;2.9053,-.2911,1.6343;4.5331,.3232,2.074;3.2114,1.4737,1.6823;5.009,1.4221,-.2893;5.9388,1.2979,.3051;5.2908,1.3664,-1.3609;4.6284,2.4591,-.1063;2.8872,.4181,-.911;3.3958,.3242,-1.9241;2.0625,-.641,-.6802;-.8329,2.2126,-.344;-2.0248,2.0466,-.0644;-2.4521,1.0309,.0839;-2.9127,3.0308,.0755;-2.5387,4.4189,-.0807;-2.7561,4.977,.8495;-1.464,4.4891,-.3052;-3.1158,4.8785,-.9051;-4.2978,2.7668,.3902;-4.5736,3.2493,1.3469;-4.9554,3.1693,-.4033;-4.4684,1.6811,.4759;-.1232,.1386,1.6159;-.9319,-.5866,-1.1201;-.8688,-.8025,1.9098;-.5905,-1.7513,-1.3755;-1.9019,-.6131,2.2821;.4804,-1.9898,-1.558;-.5668,-2.0989,1.8426;-1.437,-2.7789,-1.4267;.7518,-2.569,1.4576;1.3414,-2.8272,2.3604;.6377,-3.4892,.8547;1.2971,-1.8143,.8568;-1.51,-3.1107,2.2648;-1.7023,-3.8213,1.4382;-1.105,-3.679,3.1238;-2.4638,-2.6446,2.5636;-1.0047,-4.0975,-1.8322;-1.2391,-4.84,-1.0463;-1.5204,-4.4028,-2.7628;.0826,-4.0984,-2.0145;-2.8496,-2.5952,-1.1706;-3.4165,-2.4981,-2.1172;-3.2383,-3.471,-.6212;-3.0064,-1.686,-.5669;.5681,.6684,-.3051;2.187,1.593,-.8427; 0.2382810 0.2102895 0.1419729 3 -2846.93738654 0.0000 PT3328S 2024-09-19T08:22:30.000 GINC-NODE5 SOFIA 2024-09-19T00:00:00.000 0 ZnODMF4 wfn 0 1 Version=EM64L-G09RevD.01 HF=-2846.9373865 S2=0. S2-1=0. S2A=0. 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