Gaussian 16 GINC-DIZZY GMALLOCI cefmetazole opt 6-31G** ES64L-G16RevA.03 13-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 46 46 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 454.3993999999998 -1 1 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;9;10;11;12;13;14;15;4;5;6;7;8;1;2;3;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0S0S0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0454,.9389,-2.2849;-3.2064,-.368,-.4707;4.1588,-3.3473,-.0421;4.0492,2.4601,-.1103;2.4423,.923,2.1499;-.4361,2.1645,2.6375;-1.3605,.114,2.2239;4.7618,-.4605,.9525;1.0544,1.4549,.3195;3.4984,.2143,-.8733;-5.8544,-1.1506,-.294;-5.6036,1.002,-.2165;-7.0938,-.6555,-.1712;-6.9341,.6614,-.1239;1.074,-5.2864,.6331;1.6716,1.9265,-.9068;3.014,1.4735,-.2919;2.1956,1.2423,1.0104;-.2874,1.3416,.4942;-1.1429,1.3804,-.5552;-.6848,1.4501,-2.0103;-2.6476,1.3431,-.4368;-.7645,1.1098,1.8655;4.3414,-.6518,-.1875;4.5421,3.0538,-1.3019;4.6944,-1.8921,-.9728;-4.9535,-.1342,-.3206;2.4047,-3.3174,-.4812;-5.6436,-2.5737,-.3767;1.665,-4.4168,.142;3.2349,-.0746,-1.8045;1.6168,2.9845,-1.163;-.7796,2.5136,-2.2298;-1.3477,.7326,-2.4939;-2.9899,1.8592,-1.3337;-2.8399,1.773,.5462;4.8325,2.2723,-2.004;3.7637,3.6725,-1.7485;5.4085,3.6725,-1.0681;5.7829,-1.8655,-1.0233;4.104,-1.7982,-1.8843;1.9279,-2.4402,-.0439;2.2847,-3.5303,-1.5435;-5.5818,-2.9909,.6284;-6.4752,-3.0338,-.9105;-4.7144,-2.7729,-.9105; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 cefmetazole opt 6-31G** 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 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 15 16 16 17 19 19 20 20 21 21 22 22 24 25 25 25 26 26 28 28 28 29 29 29 16 21 22 27 26 28 17 25 18 23 23 24 16 18 19 17 24 31 13 27 29 14 27 14 30 17 32 18 20 23 21 22 33 34 35 36 26 37 38 39 40 41 30 42 43 44 45 46 1.8074 1.8249 1.8004 1.7691 1.8085 1.8085 1.4415 1.4196 1.2088 1.3477 1.2146 1.23 1.4516 1.3509 1.3579 1.4691 1.3896 1.01 1.3403 1.3585 1.441 1.3765 1.3132 1.3274 1.1605 1.5445 1.09 1.5554 1.3545 1.4703 1.5271 1.5098 1.09 1.09 1.09 1.09 1.5099 1.09 1.09 1.09 1.09 1.09 1.4643 1.09 1.09 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 16 22 26 17 16 16 18 17 17 24 13 13 27 14 11 12 1 1 1 9 9 17 4 4 4 10 10 16 5 5 9 9 9 20 19 19 21 1 1 1 20 20 33 2 2 2 20 20 35 6 6 7 8 8 10 4 4 4 37 37 38 3 3 3 24 24 40 2 2 11 3 3 3 30 30 42 11 11 11 44 44 45 1 2 3 4 9 9 9 10 10 10 11 11 11 12 13 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 21 27 28 25 18 19 19 24 31 31 27 29 29 27 14 13 9 17 32 17 32 32 10 16 18 16 18 18 9 17 17 20 23 23 21 22 22 20 33 34 33 34 34 20 35 36 35 36 36 7 19 19 10 26 26 37 38 39 38 39 39 24 40 41 40 41 41 11 12 12 30 42 43 42 43 43 44 45 46 45 46 46 93.4792 100.3304 98.5688 115.4563 97.1232 123.7764 139.1003 122.6102 121.6017 115.788 109.7962 120.3546 129.8492 105.6496 104.9806 111.0616 108.6207 116.3875 109.4961 86.4414 119.5104 114.9597 113.5593 118.2676 111.9696 112.3601 112.1754 85.3893 134.1137 136.1491 89.5922 121.4709 116.9877 121.4768 123.3718 124.6111 112.0129 114.5196 108.9921 108.9922 102.1402 102.1399 119.9999 109.3499 109.6977 109.6976 103.6961 103.6965 119.9998 126.3106 109.3788 124.3106 124.5969 121.9992 113.3991 109.4711 109.471 109.4712 109.4718 109.4712 109.471 108.9102 109.8303 109.8304 103.7419 103.7419 119.9997 123.8988 127.5891 108.512 111.9759 109.8871 109.887 102.2707 102.2709 119.9997 109.4711 109.4713 109.4711 109.4712 109.4715 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A83 A84 15 15 30 30 28 28 2 2 -1 -2 179.7512 estimate D2E/DX2|estimate D2E/DX2 180.1416 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 21 21 21 16 16 16 27 27 27 22 22 28 28 28 26 26 26 25 25 25 17 17 17 18 18 18 19 19 19 16 16 19 19 16 16 18 18 24 24 24 31 31 31 17 17 31 31 27 29 13 13 29 29 13 13 13 27 27 27 27 14 14 11 1 1 1 9 9 9 32 32 32 4 4 10 10 16 16 9 9 23 23 9 9 20 20 19 19 19 22 22 22 19 19 19 21 21 21 8 8 8 10 10 10 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 16 16 16 21 21 21 22 22 22 27 27 26 26 26 28 28 28 17 17 17 25 25 25 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 24 24 24 24 13 13 27 27 27 27 29 29 29 29 29 29 14 27 27 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 23 23 23 23 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 9 17 32 20 33 34 20 35 36 11 12 24 40 41 30 42 43 10 16 18 37 38 39 1 17 32 1 17 32 5 17 5 17 20 23 20 23 4 16 18 4 16 18 8 26 8 26 14 14 2 12 2 12 44 45 46 44 45 46 13 2 11 12 4 10 18 4 10 18 4 10 18 5 9 5 9 5 9 21 22 21 22 6 7 6 7 1 33 34 1 33 34 2 35 36 2 35 36 3 40 41 3 40 41 60.9986 156.3952 -71.1223 -46.6979 66.9709 -160.3663 -179.9971 -66.9015 66.9069 -179.9319 -0.0069 80.0055 -167.0107 -32.9783 179.9926 -67.072 67.0571 71.6903 -63.1942 -160.0 -52.0255 67.975 -172.0254 126.3282 9.6524 -107.1313 -53.6052 -170.281 72.9353 174.4365 -9.5656 -5.648 170.3499 14.773 -168.1062 -165.126 11.9948 68.2078 -154.2285 -59.9961 -111.7923 25.7714 120.0039 -0.0066 179.2017 179.9934 -0.7982 -0.0116 -179.9724 179.9273 -0.01 -0.1168 179.9459 -85.8314 34.1685 154.1684 94.2167 -145.7834 -25.7835 -0.0351 -179.9078 0.0265 0.0286 130.1154 -5.2748 -117.3783 -120.8419 103.7679 -8.3356 0.1842 -135.206 112.6905 -56.5307 127.6171 72.5082 -103.344 -175.2029 8.9448 4.5758 -176.2275 -172.4158 6.7809 62.8974 -117.114 -119.982 60.0066 18.968 -98.6774 136.6135 -160.3188 82.0357 -42.6734 -89.6461 153.4 27.3079 89.6303 -27.3235 -153.4157 58.2364 -58.6956 175.1686 -120.9951 122.0728 -4.063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 46 1.00e+00 60 F Berny optimization. local minimum Step number 77 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00111 0.00317 0.00344 0.00365 0.00436 0.00636 0.00778 0.00825 0.00943 0.00986 0.01150 0.01177 0.01258 0.01381 0.01413 0.01524 0.01618 0.01921 0.02170 0.02293 0.02845 0.03750 0.03779 0.04831 0.05043 0.05153 0.05990 0.06147 0.06493 0.06684 0.06947 0.07052 0.07218 0.07506 0.07545 0.07873 0.07884 0.08064 0.08352 0.09515 0.10032 0.10188 0.10550 0.10653 0.10973 0.11118 0.11534 0.11792 0.12018 0.12171 0.13015 0.14217 0.14374 0.15159 0.15963 0.15990 0.16030 0.16085 0.16204 0.16274 0.16360 0.17877 0.19176 0.21371 0.21787 0.22087 0.22544 0.22939 0.23402 0.23611 0.23837 0.24575 0.24705 0.24825 0.24953 0.25110 0.25203 0.25331 0.25531 0.25615 0.25824 0.26035 0.26227 0.26516 0.26768 0.27906 0.28683 0.29118 0.29626 0.31586 0.32186 0.33199 0.33702 0.34163 0.34755 0.34776 0.34799 0.34802 0.34809 0.34813 0.34816 0.34818 0.34830 0.34839 0.34867 0.34887 0.34896 0.35058 0.35276 0.35392 0.36794 0.39053 0.39581 0.42172 0.42506 0.43958 0.45862 0.45965 0.47262 0.48297 0.51438 0.52949 0.54025 0.58547 0.60535 0.61985 0.68712 0.90854 0.94873 1.00287 1.27561 -1.59620164e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 3.46628 3.48275 3.53529 3.32090 3.46110 3.49900 2.61794 2.70844 2.28947 2.36375 2.38341 2.31014 2.76364 2.60785 2.65433 2.74172 2.59424 1.91400 2.56407 2.55681 2.75194 2.56903 2.51439 2.44053 2.19381 2.97802 2.06383 2.95896 2.55789 2.91788 2.86105 2.83997 2.07174 2.06808 2.06116 2.05290 2.89774 2.06697 2.07241 2.06035 2.06624 2.06461 2.75365 2.06940 2.06749 2.06319 2.05713 2.06399 1.66035 1.75667 1.73133 2.01252 1.67811 2.21723 2.34563 2.15075 2.02700 2.05297 1.88838 2.12430 2.27051 1.84826 1.85902 1.94307 1.95085 2.09856 1.91610 1.53385 1.96839 1.96826 2.00187 2.00026 1.95883 1.99394 1.97005 1.47751 2.33678 2.34825 1.59296 2.08176 2.02936 2.17005 2.19064 2.10848 1.98384 2.04043 1.88473 1.83259 1.92346 1.91259 1.86027 1.96851 1.85652 1.79579 1.95244 1.95698 1.92525 2.24618 2.01130 2.02518 2.16569 2.13111 1.98634 1.94246 1.94589 1.84831 1.90790 1.91206 1.90607 1.96230 1.81812 1.91907 1.89300 1.97355 1.88968 2.14464 2.25234 1.88603 1.90753 1.92689 1.91801 1.90567 1.90416 1.90138 1.91398 1.87677 1.92592 1.91669 1.91452 1.91564 3.15189 3.14283 0.88771 2.64644 -1.31020 -0.73567 1.44408 -2.85931 -1.81077 0.33577 2.36031 -2.93729 0.22716 1.06950 3.11556 -1.14605 3.06969 -1.11712 0.98062 0.99331 -1.36380 -3.01118 -1.15749 0.97780 3.04907 2.09815 -0.02878 -2.01611 -0.76979 -2.89673 1.39913 -3.01132 0.02895 -0.17641 2.86386 0.21519 -2.86110 -2.54089 0.66601 0.98929 -2.93393 -1.28392 -2.50345 -0.14348 1.50652 -0.23922 2.91314 -3.02480 0.12755 -0.00517 3.13950 -3.12167 0.00125 0.01649 3.13941 -2.22745 -0.14405 1.94487 0.91797 3.00137 -1.19289 -0.00649 3.12437 0.00297 0.00722 2.36196 0.00126 -1.96589 -1.93001 1.99248 0.02533 0.05745 -2.30325 2.01279 -1.27374 1.97031 1.02108 -2.01806 3.01231 -0.02683 0.02019 -3.09727 3.09086 -0.02660 0.60581 -2.56763 -2.46680 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2.25234 1.88603 1.90753 1.92689 1.91801 1.90567 1.90416 1.90138 1.91398 1.87677 1.92592 1.91669 1.91452 1.91564 3.15189 3.14283 0.88771 2.64644 -1.31020 -0.73567 1.44408 -2.85931 -1.81077 0.33577 2.36030 -2.93726 0.22719 1.06950 3.11556 -1.14605 3.06968 -1.11713 0.98062 0.99332 -1.36379 -3.01118 -1.15749 0.97780 3.04908 2.09816 -0.02878 -2.01611 -0.76980 -2.89673 1.39913 -3.01133 0.02895 -0.17641 2.86386 0.21519 -2.86110 -2.54090 0.66600 0.98929 -2.93393 -1.28392 -2.50344 -0.14347 1.50653 -0.23921 2.91315 -3.02481 0.12755 -0.00517 3.13950 -3.12167 0.00125 0.01649 3.13941 -2.22749 -0.14409 1.94484 0.91794 3.00134 -1.19293 -0.00649 3.12437 0.00297 0.00722 2.36196 0.00126 -1.96589 -1.93001 1.99248 0.02533 0.05745 -2.30325 2.01278 -1.27374 1.97031 1.02108 -2.01806 3.01231 -0.02683 0.02019 -3.09727 3.09086 -0.02660 0.60581 -2.56763 -2.46679 0.64295 0.36010 -1.80001 2.44138 -2.80412 1.31896 -0.72284 -1.44281 2.74827 0.57474 1.72022 -0.37188 -2.54541 0.94999 -1.05099 3.13608 -2.20213 2.08008 -0.01604 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000141 0.000023 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -6.180899e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 15 16 16 17 19 19 20 20 21 21 22 22 24 25 25 25 26 26 28 28 28 29 29 29 16 21 22 27 26 28 17 25 18 23 23 24 16 18 19 17 24 31 13 27 29 14 27 14 30 17 32 18 20 23 21 22 33 34 35 36 26 37 38 39 40 41 30 42 43 44 45 46 1.8343 1.843 1.8708 1.7573 1.8315 1.8516 1.3854 1.4332 1.2115 1.2508 1.2612 1.2225 1.4625 1.38 1.4046 1.4509 1.3728 1.0128 1.3568 1.353 1.4563 1.3595 1.3306 1.2915 1.1609 1.5759 1.0921 1.5658 1.3536 1.5441 1.514 1.5028 1.0963 1.0944 1.0907 1.0863 1.5334 1.0938 1.0967 1.0903 1.0934 1.0925 1.4572 1.0951 1.0941 1.0918 1.0886 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 22 26 17 16 16 18 17 17 24 13 13 27 14 11 12 1 1 1 9 9 17 4 4 4 10 10 16 5 5 9 9 9 20 19 19 21 1 1 1 20 20 33 2 2 2 20 20 35 6 6 7 8 8 10 4 4 4 37 37 38 3 3 3 24 24 40 2 2 11 3 3 3 30 30 42 11 11 11 44 44 45 1 2 3 4 9 9 9 10 10 10 11 11 11 12 13 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 21 27 28 25 18 19 19 24 31 31 27 29 29 27 14 13 9 17 32 17 32 32 10 16 18 16 18 18 9 17 17 20 23 23 21 22 22 20 33 34 33 34 34 20 35 36 35 36 36 7 19 19 10 26 26 37 38 39 38 39 39 24 40 41 40 41 41 11 12 12 30 42 43 42 43 43 44 45 46 45 46 46 95.1311 100.6495 99.1981 115.309 96.1483 127.0382 134.3949 123.2288 116.1388 117.6264 108.1961 121.7133 130.0904 105.8972 106.5138 111.33 111.7756 120.2389 109.7845 87.8833 112.7806 112.7728 114.6989 114.6064 112.2327 114.2444 112.8754 84.6551 133.8875 134.5446 91.2701 119.2761 116.2736 124.3345 125.5142 120.8073 113.6658 116.9079 107.9873 104.9994 110.2059 109.5834 106.5856 112.7875 106.3707 102.8912 111.8668 112.1269 110.3087 128.6968 115.2389 116.0341 124.0848 122.1035 113.8088 111.2949 111.4912 105.9004 109.3148 109.5529 109.2099 112.4314 104.1708 109.9546 108.4611 113.0762 108.2705 122.8787 129.0497 108.0614 109.2933 110.4027 109.894 109.1866 109.1005 108.9409 109.6631 107.5308 110.3471 109.8185 109.6941 109.758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 15 30 28 2 -1 180.5897 -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 21 21 21 16 16 16 27 27 27 22 22 28 28 28 26 26 26 25 25 25 17 17 17 18 18 18 19 19 19 16 16 19 19 16 16 18 18 24 24 24 31 31 31 17 17 31 31 27 29 13 13 29 29 13 13 13 27 27 27 27 14 14 11 1 1 1 9 9 9 32 32 32 4 4 10 10 16 16 9 9 23 23 9 9 20 20 19 19 19 22 22 22 19 19 19 21 21 21 8 8 8 10 10 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 454.3993999999998 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32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S S S O O O O O N N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.085464 0.201548 0.151403 -0.511315 -0.511029 -0.707701 -0.570029 -0.524275 -0.478196 -0.565723 -0.287333 -0.370316 -0.089600 -0.148916 -0.512699 -0.090859 0.318362 0.612020 0.341515 -0.061767 -0.384629 -0.364505 0.418886 0.589081 -0.091316 -0.414846 0.326131 -0.386331 -0.190903 0.352358 0.309967 0.188702 0.177634 0.167903 0.168972 0.175489 0.117696 0.117194 0.136932 0.202432 0.159204 0.217782 0.218896 0.171552 0.169944 0.165223 -1.00000 -19.13319 -19.07258 -19.06905 -14.44040 -14.40660 -14.39640 -14.38992 -14.38142 -14.36171 -14.35019 -10.31130 -10.30900 -10.30507 -10.28965 -10.26900 -10.26309 -10.26122 -10.24976 -10.24023 -10.23723 -10.23492 -10.22852 -10.22634 -10.22567 -10.20844 -7.96487 -7.96189 -7.95041 -5.93033 -5.92752 -5.92579 -5.92363 -5.91989 -5.91568 -5.91523 -5.91224 -5.90495 -1.13764 -1.08121 -1.05229 -1.04600 -1.00652 -0.98565 -0.95381 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2.21048 2.21841 2.23495 2.24766 2.25897 2.27112 2.27983 2.31544 2.32043 2.32812 2.33663 2.33820 2.33898 2.35708 2.38194 2.38310 2.38900 2.40132 2.40879 2.41523 2.43179 2.44395 2.46195 2.48675 2.49134 2.50029 2.51729 2.53749 2.54204 2.54539 2.55919 2.57731 2.58986 2.59893 2.61249 2.61529 2.61692 2.62537 2.63608 2.64090 2.65481 2.66429 2.67190 2.67665 2.68107 2.69615 2.71220 2.72028 2.72663 2.74590 2.74930 2.75204 2.75555 2.76393 2.79507 2.81289 2.81860 2.82533 2.84544 2.85489 2.86773 2.87496 2.87879 2.88569 2.88892 2.91770 2.92240 2.93801 2.94519 2.96486 2.98378 2.99842 3.01468 3.01750 3.07176 3.08680 3.09838 3.11800 3.13184 3.17375 3.20205 3.21309 3.23474 3.25518 3.27023 3.30494 3.32989 3.34977 3.35802 3.39957 3.41049 3.41457 3.41617 3.43579 3.44447 3.45723 3.47546 3.52039 3.52575 3.69812 3.88024 3.92952 3.93125 3.96224 4.01603 4.01956 4.05055 4.11546 4.13695 4.15661 4.18910 4.19446 4.21996 4.23765 4.27796 4.31327 4.37506 4.39610 4.45106 4.48637 4.49663 4.50358 4.51623 4.57927 4.63251 4.66194 4.72170 4.97251 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 S S S O O O O O N N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.077538 0.173254 0.135814 -0.501472 -0.511378 -0.626071 -0.619954 -0.527707 -0.500332 -0.559523 -0.296035 -0.379011 -0.089048 -0.130383 -0.512062 -0.075728 0.315973 0.624645 0.226482 0.051540 -0.402031 -0.374919 0.489047 0.605714 -0.094561 -0.431902 0.311812 -0.399962 -0.189473 0.369309 0.303423 0.172570 0.172606 0.174331 0.163330 0.171562 0.127434 0.120493 0.137134 0.196780 0.168944 0.212027 0.212200 0.169285 0.167807 0.170500 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7383 1.3765 -15.6946 15.8505 -240.0447 -218.3003 -252.6477 32.5296 -49.4019 -2.2212 -3.0472 18.6973 -15.6501 32.5296 -49.4019 -2.2212 -175.8479 323.2317 32.8912 -157.2837 24.8432 81.0637 93.1956 -9.8347 -53.9614 15.9660 -15253.3800 -6447.8989 -3445.3138 1294.8913 -1496.5575 1260.5974 289.2176 -441.5645 -99.4589 -3129.1327 -3263.7265 -1547.0319 11.0383 -264.0707 161.3129 0 -2535.2631552 4.202E-9 1.824E-6 -2.2654859,13.9009541,-11.6354682,24.184986,-36.7290972,-1.6514162 C01 [X(C15H16N7O5S3)] -0.3103668 0.3243577 -6.6065112 -0.000001427 0.000001162 0.000000662 0.000000607 -0.000002435 0.000001602 0.000001496 0.000002311 -0.000003941 -0.000000945 0.000001655 -0.000000363 0.000000997 -0.000000321 -0.000000928 0.000000695 -0.000002208 0.000000978 0.000001188 -0.000002834 0.000001146 0.000000303 0.000002239 -0.000002515 -0.000000288 -0.000000263 0.000000486 -0.000000525 0.000001904 -0.000001236 0.000000313 -0.000002415 0.000001755 -0.000000931 -0.000001390 0.000002295 -0.000000314 -0.000001710 0.000002191 -0.000001017 -0.000001394 0.000002514 0.000003523 -0.000000056 -0.000004251 -0.000001078 0.000000793 0.000000617 -0.000000608 0.000001361 -0.000000467 0.000000225 0.000000288 -0.000000433 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0.000001341 0.000001648 -0.000002693 0.000000457 454.3993999999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;9;10;11;12;13;14;15;4;5;6;7;8;1;2;3;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0S0S0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4343,1.3469,-2.1377;-3.5114,-.1607,.6488;4.2959,-3.4463,-.9154;3.8536,2.2073,-.1454;2.4222,.0915,1.819;.2283,1.7729,3.229;-1.6198,.5313,2.8152;5.0959,-.4436,-.1747;.9541,1.476,.5468;3.1949,.2107,-1.2783;-5.3642,-1.2417,-1.0538;-4.4715,.5606,-1.8736;-5.9166,-1.0343,-2.2756;-5.3784,.0423,-2.7438;2.3199,-5.4043,1.4732;1.4425,1.9728,-.739;2.8312,1.3084,-.402;2.1193,.831,.9083;-.3821,1.4036,.9736;-1.3756,1.5834,.072;-1.1845,1.8403,-1.4077;-2.8159,1.5697,.5008;-.6061,1.2069,2.4886;4.2344,-.6472,-1.0178;4.4401,2.8151,-1.3034;4.2368,-1.9023,-1.8988;-4.4736,-.2506,-.819;2.7138,-3.2573,.0277;-5.7425,-2.3783,-.2257;2.4886,-4.4499,.8341;2.4791,-.1009,-1.9237;1.4941,3.0629,-.7792;-1.3478,2.9009,-1.6322;-1.9339,1.2816,-1.9768;-3.4555,2.0986,-.2069;-2.9487,1.9707,1.5017;4.9701,2.078,-1.9135;3.6851,3.3195,-1.9183;5.1481,3.5538,-.9268;5.1646,-1.9176,-2.4772;3.3973,-1.9369,-2.5971;2.7631,-2.3826,.6847;1.8785,-3.1324,-.6678;-6.0264,-2.0296,.7692;-6.592,-2.8635,-.703;-4.9119,-3.083,-.1456; Gaussian 16 GINC-DIZZY GMALLOCI cefmetazole opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) 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 0 454.3993999999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;9;10;11;12;13;14;15;4;5;6;7;8;1;2;3;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0S0S0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4343,1.3469,-2.1377;-3.5114,-.1607,.6488;4.2959,-3.4463,-.9154;3.8536,2.2073,-.1454;2.4222,.0915,1.819;.2283,1.7729,3.229;-1.6198,.5313,2.8152;5.0959,-.4436,-.1747;.9541,1.476,.5468;3.1949,.2107,-1.2783;-5.3642,-1.2417,-1.0538;-4.4715,.5606,-1.8736;-5.9166,-1.0343,-2.2756;-5.3784,.0423,-2.7438;2.3199,-5.4043,1.4732;1.4425,1.9728,-.739;2.8312,1.3084,-.402;2.1193,.831,.9083;-.3821,1.4036,.9736;-1.3756,1.5834,.072;-1.1845,1.8403,-1.4077;-2.8159,1.5697,.5008;-.6061,1.2069,2.4886;4.2344,-.6472,-1.0178;4.4401,2.8151,-1.3034;4.2368,-1.9023,-1.8988;-4.4736,-.2506,-.819;2.7138,-3.2573,.0277;-5.7425,-2.3783,-.2257;2.4886,-4.4499,.8341;2.4791,-.1009,-1.9237;1.4941,3.0629,-.7792;-1.3478,2.9009,-1.6322;-1.9339,1.2816,-1.9768;-3.4555,2.0986,-.2069;-2.9487,1.9707,1.5017;4.9701,2.078,-1.9135;3.6851,3.3195,-1.9183;5.1481,3.5538,-.9268;5.1646,-1.9176,-2.4772;3.3973,-1.9369,-2.5971;2.7631,-2.3826,.6847;1.8785,-3.1324,-.6678;-6.0264,-2.0296,.7692;-6.592,-2.8635,-.703;-4.9119,-3.083,-.1456; cefmetazole opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 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 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 15 16 16 17 19 19 20 20 21 21 22 22 24 25 25 25 26 26 28 28 28 29 29 29 16 21 22 27 26 28 17 25 18 23 23 24 16 18 19 17 24 31 13 27 29 14 27 14 30 17 32 18 20 23 21 22 33 34 35 36 26 37 38 39 40 41 30 42 43 44 45 46 1.8343 1.843 1.8708 1.7573 1.8315 1.8516 1.3854 1.4332 1.2115 1.2508 1.2612 1.2225 1.4625 1.38 1.4046 1.4509 1.3728 1.0128 1.3568 1.353 1.4563 1.3595 1.3306 1.2915 1.1609 1.5759 1.0921 1.5658 1.3536 1.5441 1.514 1.5028 1.0963 1.0944 1.0907 1.0863 1.5334 1.0938 1.0967 1.0903 1.0934 1.0925 1.4572 1.0951 1.0941 1.0918 1.0886 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 22 26 17 16 16 18 17 17 24 13 13 27 14 11 12 1 1 1 9 9 17 4 4 4 10 10 16 5 5 9 9 9 20 19 19 21 1 1 1 20 20 33 2 2 2 20 20 35 6 6 7 8 8 10 4 4 4 37 37 38 3 3 3 24 24 40 2 2 11 3 3 3 30 30 42 11 11 11 44 44 45 1 2 3 4 9 9 9 10 10 10 11 11 11 12 13 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 21 27 28 25 18 19 19 24 31 31 27 29 29 27 14 13 9 17 32 17 32 32 10 16 18 16 18 18 9 17 17 20 23 23 21 22 22 20 33 34 33 34 34 20 35 36 35 36 36 7 19 19 10 26 26 37 38 39 38 39 39 24 40 41 40 41 41 11 12 12 30 42 43 42 43 43 44 45 46 45 46 46 95.1311 100.6495 99.1981 115.309 96.1483 127.0382 134.3949 123.2288 116.1388 117.6264 108.1961 121.7133 130.0904 105.8972 106.5138 111.33 111.7756 120.2389 109.7845 87.8833 112.7806 112.7728 114.6989 114.6064 112.2327 114.2444 112.8754 84.6551 133.8875 134.5446 91.2701 119.2761 116.2736 124.3345 125.5142 120.8073 113.6658 116.9079 107.9873 104.9994 110.2059 109.5834 106.5856 112.7875 106.3707 102.8912 111.8668 112.1269 110.3087 128.6968 115.2389 116.0341 124.0848 122.1035 113.8088 111.2949 111.4912 105.9004 109.3148 109.5529 109.2099 112.4314 104.1708 109.9546 108.4611 113.0762 108.2705 122.8787 129.0497 108.0614 109.2933 110.4027 109.894 109.1866 109.1005 108.9409 109.6631 107.5308 110.3471 109.8185 109.6941 109.758 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A83 A84 15 15 30 30 28 28 2 2 -1 -2 180.5897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0708 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 21 21 21 16 16 16 27 27 27 22 22 28 28 28 26 26 26 25 25 25 17 17 17 18 18 18 19 19 19 16 16 19 19 16 16 18 18 24 24 24 31 31 31 17 17 31 31 27 29 13 13 29 29 13 13 13 27 27 27 27 14 14 11 1 1 1 9 9 9 32 32 32 4 4 10 10 16 16 9 9 23 23 9 9 20 20 19 19 19 22 22 22 19 19 19 21 21 21 8 8 8 10 10 10 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 16 16 16 21 21 21 22 22 22 27 27 26 26 26 28 28 28 17 17 17 25 25 25 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 24 24 24 24 13 13 27 27 27 27 29 29 29 29 29 29 14 27 27 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 23 23 23 23 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 9 17 32 20 33 34 20 35 36 11 12 24 40 41 30 42 43 10 16 18 37 38 39 1 17 32 1 17 32 5 17 5 17 20 23 20 23 4 16 18 4 16 18 8 26 8 26 14 14 2 12 2 12 44 45 46 44 45 46 13 2 11 12 4 10 18 4 10 18 4 10 18 5 9 5 9 5 9 21 22 21 22 6 7 6 7 1 33 34 1 33 34 2 35 36 2 35 36 3 40 41 3 40 41 50.8619 151.6296 -75.0691 -42.1507 82.7396 -163.8264 -103.7495 19.2383 135.2356 -168.2943 13.0155 61.278 178.5082 -65.6638 175.8802 -64.0064 56.1855 56.9126 -78.1398 -172.5281 -66.3194 56.0239 174.6991 120.2153 -1.649 -115.5145 -44.106 -165.9702 80.1642 -172.5361 1.6589 -10.1078 164.0872 12.3293 -163.9289 -145.5825 38.1593 56.6823 -168.1016 -73.5633 -143.4371 -8.221 86.3173 -13.7063 166.9106 -173.3085 7.3084 -0.2965 179.8802 -178.8586 0.0715 0.945 179.875 -127.6236 -8.2535 111.4328 52.5958 171.9659 -68.3478 -0.3719 179.013 0.1701 0.4137 135.3303 0.0721 -112.6373 -110.5812 114.1606 1.4512 3.2918 -131.9664 115.3242 -72.9798 112.8905 58.5034 -115.6262 172.5924 -1.5372 1.157 -177.4606 177.0933 -1.5243 34.7102 -147.1144 -141.337 36.8384 20.6324 -103.1329 139.8808 -160.664 75.5707 -41.4155 -82.6673 157.4643 32.93 98.5613 -21.3072 -145.8414 54.4307 -60.2169 179.6845 -126.1725 119.18 -0.9187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 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. 0.00050 0.00113 0.00250 0.00284 0.00327 0.00370 0.00410 0.00460 0.00622 0.00755 0.00774 0.00814 0.00869 0.00958 0.01127 0.01214 0.01493 0.01579 0.01863 0.02146 0.02213 0.02482 0.03678 0.04114 0.04280 0.04715 0.05065 0.05094 0.05290 0.05396 0.05540 0.05959 0.06034 0.06050 0.06075 0.06213 0.07157 0.07184 0.07353 0.07649 0.08159 0.08629 0.08666 0.08801 0.08844 0.09135 0.09334 0.09784 0.10179 0.10293 0.10802 0.11011 0.11762 0.12085 0.13017 0.13112 0.13198 0.13440 0.14352 0.14362 0.15231 0.15844 0.16050 0.16088 0.16578 0.16907 0.17409 0.17553 0.18002 0.18041 0.18282 0.18476 0.18637 0.18874 0.18998 0.19437 0.20219 0.20273 0.20584 0.21120 0.21545 0.21843 0.22348 0.22969 0.23203 0.23403 0.24269 0.24766 0.24899 0.26270 0.28280 0.29196 0.30931 0.31395 0.32197 0.32818 0.33004 0.33122 0.33182 0.33431 0.33730 0.33814 0.34113 0.34170 0.34225 0.34387 0.34551 0.34610 0.34662 0.34902 0.35014 0.35547 0.35608 0.35801 0.36772 0.37082 0.37465 0.38267 0.41769 0.43300 0.43589 0.45054 0.45873 0.47111 0.56425 0.58452 0.60466 0.62724 0.76369 0.82969 0.84507 1.26710 Angle between quadratic step and forces= 79.25 degrees. 1 2 0.00001121 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 3.46628 3.48275 3.53529 3.32090 3.46110 3.49900 2.61794 2.70844 2.28947 2.36375 2.38341 2.31014 2.76364 2.60785 2.65433 2.74172 2.59424 1.91400 2.56407 2.55681 2.75194 2.56903 2.51439 2.44053 2.19381 2.97802 2.06383 2.95896 2.55789 2.91788 2.86105 2.83997 2.07174 2.06808 2.06116 2.05290 2.89774 2.06697 2.07241 2.06035 2.06624 2.06461 2.75365 2.06940 2.06749 2.06319 2.05713 2.06399 1.66035 1.75667 1.73133 2.01252 1.67811 2.21723 2.34563 2.15075 2.02700 2.05297 1.88838 2.12430 2.27051 1.84826 1.85902 1.94307 1.95085 2.09856 1.91610 1.53385 1.96839 1.96826 2.00187 2.00026 1.95883 1.99394 1.97005 1.47751 2.33678 2.34825 1.59296 2.08176 2.02936 2.17005 2.19064 2.10848 1.98384 2.04043 1.88473 1.83259 1.92346 1.91259 1.86027 1.96851 1.85652 1.79579 1.95244 1.95698 1.92525 2.24618 2.01130 2.02518 2.16569 2.13111 1.98634 1.94246 1.94589 1.84831 1.90790 1.91206 1.90607 1.96230 1.81812 1.91907 1.89300 1.97355 1.88968 2.14464 2.25234 1.88603 1.90753 1.92689 1.91801 1.90567 1.90416 1.90138 1.91398 1.87677 1.92592 1.91669 1.91452 1.91564 3.15189 3.14283 0.88771 2.64644 -1.31020 -0.73567 1.44408 -2.85931 -1.81077 0.33577 2.36031 -2.93729 0.22716 1.06950 3.11556 -1.14605 3.06969 -1.11712 0.98062 0.99331 -1.36380 -3.01118 -1.15749 0.97780 3.04907 2.09815 -0.02878 -2.01611 -0.76979 -2.89673 1.39913 -3.01132 0.02895 -0.17641 2.86386 0.21519 -2.86110 -2.54089 0.66601 0.98929 -2.93393 -1.28392 -2.50345 -0.14348 1.50652 -0.23922 2.91314 -3.02480 0.12755 -0.00517 3.13950 -3.12167 0.00125 0.01649 3.13941 -2.22745 -0.14405 1.94487 0.91797 3.00137 -1.19289 -0.00649 3.12437 0.00297 0.00722 2.36196 0.00126 -1.96589 -1.93001 1.99248 0.02533 0.05745 -2.30325 2.01279 -1.27374 1.97031 1.02108 -2.01806 3.01231 -0.02683 0.02019 -3.09727 3.09086 -0.02660 0.60581 -2.56763 -2.46680 0.64295 0.36010 -1.80001 2.44138 -2.80412 1.31896 -0.72284 -1.44282 2.74827 0.57474 1.72022 -0.37188 -2.54541 0.94999 -1.05098 3.13609 -2.20213 2.08008 -0.01603 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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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3.365763 9.342740 1.088586 9.345416 9.560765 10.025663 7.848152 6.364161 5.891203 6.442343 12.631942 12.055150 13.381408 11.927317 10.209436 9.469710 8.474828 1.784080 0.000000 7.223122 3.336464 9.247081 10.238237 8.229604 7.835064 5.715522 10.350001 7.461473 8.823319 2.102314 4.056533 3.121492 4.090939 7.765794 8.141935 8.905386 8.115901 6.473100 5.859017 6.302807 5.143747 6.624361 9.505194 11.116999 9.389695 2.944096 7.629605 1.092216 7.589137 8.165886 8.900009 7.121746 5.592062 5.382684 5.666288 11.287787 10.864761 12.077249 10.408173 8.738752 7.751461 6.810568 1.785685 1.783764 0.000000 0.1696596 0.0752686 0.0668683 1 -2535.26315521 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 5.12D-14 1.00D-09 XBig12= 3.07D+02 5.30D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 5.12D-14 1.00D-09 XBig12= 6.32D+01 1.23D+00. 138 vectors produced by pass 2 Test12= 5.12D-14 1.00D-09 XBig12= 9.44D-01 9.79D-02. 138 vectors produced by pass 3 Test12= 5.12D-14 1.00D-09 XBig12= 6.48D-03 9.71D-03. 138 vectors produced by pass 4 Test12= 5.12D-14 1.00D-09 XBig12= 1.34D-05 4.56D-04. 123 vectors produced by pass 5 Test12= 5.12D-14 1.00D-09 XBig12= 1.88D-08 1.25D-05. 45 vectors produced by pass 6 Test12= 5.12D-14 1.00D-09 XBig12= 2.12D-11 3.84D-07. 3 vectors produced by pass 7 Test12= 5.12D-14 1.00D-09 XBig12= 2.17D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 861 with 141 vectors. Isotropic polarizability for W= 0.000000 351.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT15675S 2018-04-13T17:27:23.000 -19.13319 -19.07258 -19.06905 -14.44040 -14.40660 -14.39640 -14.38992 -14.38142 -14.36171 -14.35019 -10.31130 -10.30900 -10.30507 -10.28965 -10.26900 -10.26309 -10.26122 -10.24976 -10.24023 -10.23723 -10.23492 -10.22852 -10.22634 -10.22567 -10.20844 -7.96487 -7.96189 -7.95041 -5.93033 -5.92752 -5.92579 -5.92363 -5.91989 -5.91568 -5.91524 -5.91224 -5.90495 -1.13764 -1.08121 -1.05229 -1.04600 -1.00652 -0.98565 -0.95381 -0.93590 -0.92042 -0.91775 -0.89949 -0.84146 -0.83286 -0.80336 -0.79088 -0.76690 -0.75297 -0.73587 -0.70437 -0.69465 -0.67520 -0.66123 -0.63803 -0.62587 -0.60506 -0.59925 -0.58323 -0.56285 -0.52824 -0.52484 -0.52311 -0.51758 -0.51057 -0.50998 -0.49172 -0.48055 -0.47748 -0.46921 -0.45999 -0.45682 -0.44952 -0.44508 -0.44215 -0.43445 -0.43199 -0.43118 -0.42595 -0.42431 -0.42144 -0.40939 -0.40418 -0.40375 -0.38563 -0.38332 -0.37990 -0.37858 -0.37724 -0.36981 -0.35731 -0.35158 -0.34330 -0.34241 -0.34100 -0.33190 -0.32844 -0.31127 -0.30837 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0.74345 0.74853 0.75829 0.76411 0.76683 0.76983 0.77589 0.78379 0.78981 0.79960 0.80283 0.80887 0.81584 0.81861 0.82193 0.82584 0.83256 0.83287 0.84074 0.84666 0.84962 0.85356 0.85525 0.85983 0.86517 0.87151 0.87586 0.88819 0.89363 0.89423 0.90300 0.90539 0.90887 0.91529 0.91891 0.92661 0.92967 0.93745 0.94234 0.94424 0.95257 0.96172 0.97229 0.97840 0.98142 0.98778 0.99653 1.00165 1.00682 1.01085 1.01635 1.02049 1.02350 1.02843 1.03828 1.04345 1.04914 1.06058 1.07266 1.07885 1.09020 1.09784 1.10824 1.11778 1.12545 1.13719 1.13930 1.15222 1.15547 1.18231 1.20573 1.21199 1.22551 1.23573 1.24063 1.25043 1.25171 1.26229 1.27428 1.28144 1.29915 1.32049 1.32618 1.34565 1.34764 1.36659 1.36967 1.37590 1.39801 1.40999 1.41311 1.42234 1.43072 1.44516 1.45330 1.46409 1.47571 1.49842 1.49980 1.50817 1.51535 1.51966 1.52398 1.53950 1.54161 1.55239 1.57969 1.58520 1.59698 1.61184 1.62888 1.65954 1.66445 1.67105 1.69050 1.71404 1.72167 1.72790 1.73376 1.74034 1.74730 1.74819 1.75137 1.75598 1.76629 1.78151 1.79460 1.80548 1.81370 1.81878 1.83370 1.84239 1.84966 1.85639 1.86631 1.87258 1.88223 1.89071 1.89765 1.90508 1.90923 1.91311 1.92390 1.93068 1.93493 1.94025 1.94184 1.94544 1.94666 1.97024 1.97722 1.98363 1.99024 1.99662 2.01132 2.01577 2.01737 2.02580 2.03026 2.04336 2.04681 2.05483 2.06370 2.07354 2.08487 2.09013 2.09255 2.09580 2.09793 2.10135 2.12020 2.12449 2.13670 2.14918 2.16104 2.16502 2.16969 2.18380 2.18517 2.19530 2.20585 2.20779 2.21048 2.21841 2.23495 2.24766 2.25897 2.27112 2.27983 2.31544 2.32043 2.32812 2.33663 2.33820 2.33898 2.35708 2.38194 2.38310 2.38900 2.40132 2.40879 2.41523 2.43179 2.44395 2.46195 2.48675 2.49134 2.50029 2.51729 2.53749 2.54204 2.54539 2.55919 2.57731 2.58986 2.59893 2.61249 2.61529 2.61692 2.62537 2.63608 2.64090 2.65481 2.66429 2.67190 2.67665 2.68107 2.69615 2.71220 2.72028 2.72663 2.74590 2.74930 2.75204 2.75555 2.76393 2.79507 2.81289 2.81860 2.82533 2.84544 2.85489 2.86773 2.87496 2.87879 2.88569 2.88892 2.91770 2.92240 2.93801 2.94519 2.96486 2.98378 2.99842 3.01468 3.01750 3.07176 3.08680 3.09838 3.11800 3.13184 3.17375 3.20205 3.21309 3.23474 3.25518 3.27023 3.30494 3.32989 3.34977 3.35802 3.39957 3.41049 3.41457 3.41617 3.43579 3.44447 3.45723 3.47546 3.52039 3.52575 3.69812 3.88024 3.92952 3.93125 3.96224 4.01603 4.01956 4.05055 4.11546 4.13695 4.15661 4.18910 4.19446 4.21996 4.23765 4.27796 4.31327 4.37506 4.39610 4.45106 4.48637 4.49663 4.50358 4.51623 4.57927 4.63251 4.66194 4.72170 4.97251 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 S S S O O O O O N N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.077538 0.173254 0.135814 -0.501472 -0.511377 -0.626071 -0.619954 -0.527708 -0.500331 -0.559523 -0.296036 -0.379011 -0.089048 -0.130384 -0.512060 -0.075728 0.315973 0.624645 0.226482 0.051540 -0.402031 -0.374920 0.489047 0.605714 -0.094562 -0.431902 0.311813 -0.399962 -0.189473 0.369307 0.303423 0.172570 0.172606 0.174331 0.163330 0.171563 0.127434 0.120493 0.137134 0.196780 0.168944 0.212027 0.212200 0.169285 0.167807 0.170500 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S S S O O O O O N N N N N N N C C C C C C C C C C C C C C C 0.077538 0.173254 0.135814 -0.501472 -0.511377 -0.626071 -0.619954 -0.527708 -0.500331 -0.256100 -0.296036 -0.379011 -0.089048 -0.130384 -0.512060 0.096841 0.315973 0.624645 0.226482 0.051540 -0.055095 -0.040027 0.489047 0.605714 0.290500 -0.066179 0.311813 0.024265 0.318119 0.369307 -1.00000 406.786 25.888 312.450 36.974 -28.087 335.482 450.365 28.734 372.440 62.421 -42.465 414.789 -2.4712 -0.0027 -0.0021 -0.0015 4.2096 6.4055 11.6223 14.9638 18.6248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1201 14.6102 18.2845 24.3939 32.9529 35.3749 49.7458 57.8800 68.9844 72.0288 80.6821 81.9156 86.4900 90.4200 102.0581 117.7334 131.7491 138.8108 142.3243 150.6710 163.1871 177.7203 196.9216 213.3531 227.8647 238.8978 267.8318 269.5326 278.1160 302.6342 310.0495 320.9071 348.8437 361.0913 370.1078 397.2846 412.7753 418.0499 445.4221 469.9246 481.8111 487.2191 495.1836 511.4117 539.9919 594.9016 595.1518 662.8537 679.5252 693.4562 694.0236 710.4500 723.4590 728.2740 735.2512 744.3418 770.1983 782.1539 791.1298 803.6792 841.1231 852.8691 878.5053 896.1309 900.1544 913.5127 937.8939 964.4849 994.8837 997.5175 1015.1163 1048.3385 1051.3106 1081.9859 1108.6301 1131.2164 1140.2352 1151.6447 1153.1787 1176.5594 1184.6600 1193.8715 1197.9878 1199.2092 1208.6547 1228.7601 1242.5379 1252.4518 1264.7261 1267.8510 1281.9682 1285.5157 1307.2279 1322.1206 1324.5785 1338.1044 1372.3391 1395.6010 1432.7611 1435.4987 1458.2239 1461.0042 1464.5816 1473.8383 1480.8393 1483.1718 1489.2960 1492.8540 1506.4414 1509.4816 1533.9464 1676.0248 1714.6364 1772.6621 1834.4988 2367.0447 3035.0262 3049.5873 3065.8763 3076.9049 3083.9519 3104.1677 3106.0969 3111.0007 3115.5271 3123.5707 3143.9002 3153.9624 3161.3362 3191.8863 3197.9156 3584.9882 10.1155 9.7684 6.0812 7.5445 7.9484 8.7696 8.8268 5.6559 5.0692 4.2299 2.2425 2.7665 3.7199 2.5938 6.5774 9.5517 3.2933 2.0553 4.5484 5.1054 4.9082 4.8997 4.4487 4.8420 5.1419 4.5684 8.4012 7.9849 8.3826 9.4004 5.4453 5.4881 6.6278 4.7043 3.3408 3.5352 4.8466 8.0947 5.3443 6.1164 8.8014 4.2407 3.9963 2.7158 2.7739 2.9003 6.7644 6.1684 7.1082 8.3293 9.9201 5.2872 6.0623 11.1127 5.2040 6.3372 6.0725 5.9850 8.5693 8.8871 4.7699 5.2829 2.0020 1.9987 1.5784 2.1480 5.1623 3.7953 5.6162 4.4198 5.8341 6.1429 4.2742 6.1082 11.5581 3.2669 2.9896 1.3152 1.3719 1.2932 3.9257 2.2531 1.3239 1.4885 1.3157 1.7611 1.4838 1.2973 3.7517 1.7195 1.2552 1.2781 1.4107 2.3901 1.6774 10.9904 7.9916 7.2731 4.3594 2.4312 1.1229 1.1484 1.0952 1.0995 1.3284 1.1578 1.3495 1.0463 1.0547 1.1906 1.6423 8.5231 12.1297 9.3242 12.8060 12.6224 1.0362 1.0633 1.0571 1.0330 1.0588 1.0875 1.1002 1.1013 1.0623 1.1079 1.1080 1.1069 1.1035 1.1046 1.1055 1.0782 0.0007 0.0012 0.0012 0.0026 0.0051 0.0065 0.0129 0.0112 0.0142 0.0129 0.0086 0.0109 0.0164 0.0125 0.0404 0.0780 0.0337 0.0233 0.0543 0.0683 0.0770 0.0912 0.1016 0.1299 0.1573 0.1536 0.3551 0.3418 0.3820 0.5073 0.3084 0.3330 0.4752 0.3614 0.2696 0.3287 0.4865 0.8335 0.6247 0.7958 1.2038 0.5931 0.5774 0.4185 0.4766 0.6048 1.4117 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