Gaussian 16 GINC-LOCALHOST WILLIAM Title Card Required ES64L-G16RevA.03 24-Oct-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 39 39 79 79 388 (5D, 7F) def2SVP 111 111 C1[X(C16H18N3OS)] C1[X(C16H18N3OS)] RB3LYP def2SVP FOpt # opt freq b3lyp scrf=(smd,solvent=dmso) def2svp em=gd3bj 282.2556999999999 1 1 AuxInfo=1/0/N:1;5;6;7;8;10;12;15;21;24;27;28;29;30;32;34;3;4;19;39;2;9;11;13;14;16;17;18;20;22;23;25;26;31;33;35;36;37;38/rA:39nC0S0N0N0C0C0C0C0H0C0H0C0H0H0C0H0H0H0N0H0C0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4869,-.4671,-.1234;-.4421,-1.7515,-.5416;-1.4592,-.4862,-.9308;-1.0632,-2.4116,.7453;1.206,-1.2323,-.2257;1.6214,-1.1949,1.1097;2.0045,-.756,-1.2748;2.8908,-.7001,1.3895;.9657,-1.5539,1.9034;3.2595,-.247,-.9601;1.6533,-.7732,-2.3064;3.7239,-.2114,.3678;3.2377,-.6794,2.4248;3.8942,.1339,-1.7633;5.0648,.3785,.691;4.9626,1.4641,.8674;5.4911,-.0637,1.6032;5.7739,.2474,-.1394;-.2829,-2.5201,-1.9809;-1.1743,-2.847,-2.37;-3.4739,.651,-.1517;-4.4469,.311,.2323;-3.6002,.9626,-1.1982;-2.9657,1.8484,.7033;-3.6797,2.6707,.5428;-3.0136,1.5689,1.7662;-1.564,2.2773,.3452;-.4751,1.8978,1.1439;-1.3122,2.9791,-.8441;.8343,2.2078,.7648;-.6556,1.3393,2.0667;-.005,3.2854,-1.2294;-2.1508,3.2776,-1.4797;1.074,2.8961,-.4274;1.6695,1.9008,1.397;.174,3.8281,-2.1613;2.0977,3.1301,-.7298;.4622,-3.2248,-2.001;-2.5831,-1.7138,1.094; /home/william/g16/g16 Output=/home/william/Working/P11_heteroArom/Proton Affinity/of_smd/dmso/ONSN/ONSN_H+1.log mem=110GB # opt freq b3lyp scrf=(smd,solvent=dmso) def2svp em=gd3bj 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=21,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=21/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=21,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Add virtual bond connecting atoms O39 and C1 Dist= 3.30D+00. Add virtual bond connecting atoms O39 and N4 Dist= 3.23D+00. 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 1 1 1 2 2 2 2 4 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 24 24 24 27 27 28 28 29 29 30 30 32 32 34 3 21 39 3 4 5 19 39 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 38 22 23 24 25 26 27 28 29 30 31 32 33 34 35 34 36 37 1.3071 1.4917 1.7451 1.6695 1.5741 1.7566 1.6394 1.7084 1.399 1.4018 1.3909 1.0904 1.3904 1.09 1.4059 1.092 1.4073 1.0922 1.5002 1.1045 1.0997 1.0998 1.0261 1.0258 1.0998 1.0992 1.5567 1.1008 1.1 1.5089 1.4028 1.4037 1.398 1.0936 1.3968 1.0937 1.3973 1.0916 1.3997 1.0932 1.0928 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 3 3 21 3 3 3 4 4 5 1 2 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 2 2 20 1 1 1 22 22 23 21 21 21 25 25 26 24 24 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 1 1 1 1 2 2 2 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 19 19 19 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 39 21 39 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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 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 21 39 3 3 3 39 39 39 3 21 4 5 19 3 5 19 3 3 4 4 19 19 3 3 4 4 5 5 2 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 1 1 1 22 22 22 23 23 23 21 21 25 25 26 26 24 24 29 29 24 24 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 3 3 21 21 21 21 21 21 39 39 3 3 3 4 4 4 5 5 5 5 5 5 19 19 19 19 19 19 39 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 2 2 22 23 24 22 23 24 4 4 1 1 1 39 39 39 6 7 6 7 6 7 20 38 20 38 20 38 1 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 25 26 27 25 26 27 25 26 27 28 29 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 173.1033 -1.1278 155.0167 36.5979 -83.6873 -30.9345 -149.3532 90.3615 4.9967 -169.2638 -3.7483 -124.3408 127.0707 6.9948 129.2791 -109.7835 104.4857 -69.4588 -13.3481 172.7074 -146.7634 39.292 -59.172 168.1023 59.2273 -73.4984 -176.0479 51.2264 -6.9238 -175.6753 4.8544 -1.887 178.6426 174.4649 -4.9667 0.8427 -178.589 1.9002 -178.9761 -178.6339 0.4898 0.2143 -179.664 179.6494 -0.2289 -0.9088 177.1147 179.9713 -2.0052 -0.1806 -178.2064 179.6971 1.6713 -89.8826 28.994 151.3413 88.106 -153.0174 -30.6701 173.5916 -70.7611 51.7009 -64.6722 50.9751 173.4371 54.6133 170.2606 -67.2774 -101.568 73.727 139.051 -45.654 20.1755 -164.5296 175.243 -3.8277 -0.1477 -179.2185 -174.947 4.3272 0.4411 179.7153 -0.4398 -179.7484 178.6272 -0.6814 -0.1485 179.682 -179.4197 0.4107 0.7336 -179.3825 -179.9598 -0.0759 -0.4428 179.6734 179.7271 -0.1567 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 409 A 388 A 663 409 1867.5437229740 39 1.00e+00 60 F Berny optimization. local minimum Step number 53 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00057 0.00218 0.00315 0.00513 0.00690 0.01377 0.01482 0.01554 0.01695 0.01830 0.02046 0.02076 0.02086 0.02089 0.02100 0.02112 0.02115 0.02122 0.02129 0.02139 0.02198 0.02255 0.02290 0.02728 0.02955 0.03117 0.03878 0.04485 0.05137 0.05470 0.05817 0.06053 0.06884 0.07219 0.09054 0.09387 0.09819 0.10684 0.12307 0.12790 0.14050 0.14605 0.15291 0.15646 0.15937 0.15950 0.15985 0.15998 0.15999 0.16008 0.16015 0.16027 0.16041 0.16122 0.16306 0.17265 0.18796 0.21255 0.21977 0.22084 0.22183 0.22727 0.23016 0.23482 0.23946 0.24367 0.25342 0.27355 0.28631 0.30119 0.30966 0.31345 0.32516 0.32664 0.33116 0.33614 0.33681 0.33705 0.33724 0.33792 0.33825 0.34386 0.34415 0.34451 0.34492 0.34572 0.34625 0.34671 0.34840 0.34904 0.36659 0.37781 0.39958 0.41335 0.41576 0.41799 0.42798 0.43214 0.43458 0.43500 0.45060 0.45198 0.45544 0.45683 0.45906 0.46172 0.46310 0.47325 0.60946 0.64115 -8.21231953e-08 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 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 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 2.47177 2.80591 2.50491 3.13204 3.06101 3.30959 3.09397 2.71274 2.64743 2.65588 2.62894 2.05875 2.62262 2.05923 2.65454 2.06319 2.66337 2.06420 2.83352 2.08363 2.07605 2.08358 1.93832 1.93865 2.07741 2.07450 2.93802 2.07939 2.07856 2.85308 2.65097 2.65260 2.64254 2.06658 2.63961 2.06680 2.64051 2.06331 2.64479 2.06566 2.06524 2.16602 2.05890 2.05453 1.73560 2.05831 1.78681 1.89978 2.21370 1.78814 1.83935 1.81227 2.04407 2.10205 2.13355 2.06392 2.10688 2.11236 2.05984 2.11843 2.10485 2.11604 2.07860 2.08845 2.11939 2.07811 2.08568 2.07315 2.11509 2.09492 1.92748 1.95014 1.92872 1.89572 1.86315 1.89611 1.98045 2.00767 1.99347 1.90748 1.88230 1.91945 1.90576 1.92193 1.92637 1.86075 1.90102 1.96170 1.87891 1.93646 1.92213 2.10367 2.10534 2.07073 2.10830 2.08499 2.08985 2.10673 2.08456 2.09186 2.09573 2.09073 2.09671 2.09727 2.09096 2.09495 2.08758 2.09744 2.09816 1.96535 3.03906 -0.00745 2.58096 0.51110 -1.59044 -0.65550 -2.72536 1.45628 0.11138 -2.94129 -0.08167 -2.12920 2.20824 0.13370 2.29713 -1.84433 1.63472 -1.41890 -0.32286 2.90670 -2.70346 0.52610 -0.91278 3.02934 1.04159 -1.29947 -3.05353 0.88860 -0.15515 -3.08637 0.06308 -0.03446 3.11499 3.06681 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0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00004 0.00003 -0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00002 0.00004 0.00003 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -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 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00008 0.00007 0.00005 0.00010 0.00009 0.00008 0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00004 0.00004 -0.00009 -0.00004 -0.00007 -0.00002 -0.00008 -0.00003 -0.00003 -0.00014 -0.00003 -0.00014 -0.00005 -0.00016 -0.00005 0.00008 0.00003 0.00002 -0.00002 -0.00005 -0.00004 0.00000 0.00002 -0.00004 -0.00003 0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00003 0.00001 -0.00004 0.00001 0.00006 -0.00003 0.00002 -0.00001 0.00002 0.00002 -0.00006 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00004 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00010 -0.00011 -0.00010 -0.00010 -0.00011 -0.00012 -0.00002 -0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00004 -0.00000 0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00002 0.00007 -0.00007 -0.00005 0.00006 0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00015 0.00002 -0.00017 0.00018 -0.00003 -0.00014 -0.00002 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00011 0.00006 -0.00022 -0.00022 -0.00023 -0.00017 -0.00017 -0.00018 0.00006 0.00001 -0.00013 -0.00009 -0.00010 0.00016 0.00021 0.00024 -0.00039 -0.00034 -0.00037 -0.00032 -0.00042 -0.00038 0.00014 0.00013 0.00008 0.00007 0.00008 0.00007 -0.00014 0.00004 0.00001 -0.00001 -0.00004 -0.00002 0.00001 0.00003 0.00006 -0.00003 -0.00005 0.00000 -0.00002 -0.00001 0.00001 -0.00004 -0.00002 0.00005 0.00035 0.00007 0.00037 -0.00003 -0.00032 -0.00005 -0.00035 -0.00474 -0.00439 -0.00468 -0.00443 -0.00409 -0.00438 0.00003 0.00004 0.00003 0.00002 0.00003 0.00002 0.00003 0.00003 0.00002 -0.00004 -0.00001 -0.00005 -0.00002 -0.00005 -0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00005 -0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 2.47176 2.80591 2.50493 3.13207 3.06101 3.30958 3.09399 2.71273 2.64743 2.65589 2.62894 2.05875 2.62260 2.05923 2.65452 2.06319 2.66338 2.06420 2.83351 2.08359 2.07605 2.08364 1.93832 1.93865 2.07741 2.07450 2.93801 2.07939 2.07856 2.85309 2.65097 2.65260 2.64254 2.06658 2.63961 2.06680 2.64051 2.06331 2.64479 2.06566 2.06524 2.16604 2.05890 2.05452 1.73558 2.05838 1.78674 1.89973 2.21376 1.78816 1.83935 1.81228 2.04405 2.10207 2.13355 2.06393 2.10688 2.11235 2.05984 2.11843 2.10486 2.11603 2.07860 2.08845 2.11939 2.07812 2.08568 2.07315 2.11513 2.09488 1.92763 1.95016 1.92855 1.89589 1.86312 1.89597 1.98043 2.00771 1.99347 1.90748 1.88230 1.91945 1.90577 1.92192 1.92638 1.86076 1.90101 1.96169 1.87891 1.93646 1.92213 2.10367 2.10534 2.07073 2.10831 2.08499 2.08985 2.10673 2.08456 2.09186 2.09573 2.09073 2.09671 2.09727 2.09096 2.09495 2.08758 2.09744 2.09816 1.96534 3.03917 -0.00739 2.58074 0.51088 -1.59067 -0.65567 -2.72552 1.45611 0.11144 -2.94128 -0.08180 -2.12930 2.20814 0.13385 2.29734 -1.84409 1.63434 -1.41924 -0.32323 2.90638 -2.70389 0.52572 -0.91265 3.02947 1.04167 -1.29940 -3.05345 0.88867 -0.15530 -3.08633 0.06309 -0.03446 3.11495 3.06678 -0.06294 0.01783 -3.11190 0.03017 -3.12678 -3.11927 0.00697 0.00351 -3.13438 3.13334 -0.00455 -0.01005 3.12421 -3.13620 -0.00195 -0.00731 3.14153 3.13057 -0.00378 -2.11035 0.00213 2.11534 1.02381 3.13630 -1.03367 3.03154 -1.22879 0.90621 -1.14857 0.87429 3.00928 0.95683 2.97968 -1.16850 -1.73231 1.31900 2.46923 -0.76265 0.39069 -2.84118 3.05122 -0.08038 -0.00186 -3.13345 -3.05064 0.08256 0.00235 3.13555 -0.00309 -3.13796 3.12848 -0.00639 0.00210 3.14096 -3.13106 0.00780 0.00753 -3.13646 -3.14081 -0.00162 -0.00705 3.13694 3.13728 -0.00191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.008050 0.001256 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.698312e-08 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 1 1 1 2 2 2 2 4 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 24 24 24 27 27 28 28 29 29 30 30 32 32 34 3 21 39 3 4 5 19 39 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 38 22 23 24 25 26 27 28 29 30 31 32 33 34 35 34 36 37 1.308 1.4848 1.3255 1.6574 1.6198 1.7514 1.6373 1.4355 1.401 1.4054 1.3912 1.0894 1.3878 1.0897 1.4047 1.0918 1.4094 1.0923 1.4994 1.1026 1.0986 1.1026 1.0257 1.0259 1.0993 1.0978 1.5547 1.1004 1.0999 1.5098 1.4028 1.4037 1.3984 1.0936 1.3968 1.0937 1.3973 1.0919 1.3996 1.0931 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 21 3 3 3 4 4 5 1 2 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 2 2 20 1 1 1 22 22 23 21 21 21 25 25 26 24 24 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 1 1 1 1 2 2 2 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 19 19 19 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 39 21 39 39 4 5 19 5 19 19 2 39 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 20 38 38 22 23 24 23 24 24 25 26 27 26 27 27 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 4 124.1038 117.9664 117.7158 99.4426 117.9322 102.3769 108.8496 126.8358 102.4526 105.3868 103.8357 117.1166 120.4385 122.2437 118.254 120.7153 121.0291 118.0203 121.3769 120.5993 121.2399 119.0948 119.6595 121.4319 119.0669 119.5009 118.7828 121.1859 120.0299 110.4362 111.7346 110.5076 108.6166 106.7508 108.6392 113.4714 115.0313 114.2172 109.2907 107.8477 109.9764 109.1923 110.1184 110.3726 106.613 108.9202 112.3971 107.6535 110.951 110.1299 120.5314 120.627 118.6443 120.797 119.461 119.7395 120.7069 119.4364 119.855 120.0763 119.79 120.1326 120.1648 119.8035 120.0315 119.6093 120.1747 120.2158 112.6065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 21 39 3 3 3 39 39 39 3 21 4 5 19 3 5 19 3 3 4 4 19 19 3 3 4 4 5 5 2 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 1 1 1 22 22 22 23 23 23 21 21 25 25 26 26 24 24 29 29 24 24 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 3 3 21 21 21 21 21 21 39 39 3 3 3 4 4 4 5 5 5 5 5 5 19 19 19 19 19 19 39 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 2 2 22 23 24 22 23 24 4 4 1 1 1 39 39 39 6 7 6 7 6 7 20 38 20 38 20 38 1 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 25 26 27 25 26 27 25 26 27 28 29 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 174.125 -0.4268 147.8782 29.2841 -91.1256 -37.5573 -156.1514 83.4389 6.3819 -168.5233 -4.6791 -121.9944 126.5229 7.6602 131.6157 -105.6723 93.6628 -81.2968 -18.4988 166.5416 -154.8969 30.1434 -52.2987 173.5686 59.6785 -74.4542 -174.9541 50.9132 -8.8896 -176.836 3.6142 -1.9743 178.4759 175.715 -3.6072 1.0201 -178.3021 1.7305 -179.1482 -178.7212 0.4002 0.2019 -179.5873 179.5295 -0.2596 -0.5786 178.9839 -179.6951 -0.1326 -0.4172 180.0151 179.371 -0.1967 -120.643 0.3738 121.4687 58.9141 179.9309 -58.9742 173.6928 -70.4064 51.9204 -65.8093 50.0915 172.4183 54.8207 170.7215 -66.9517 -99.2518 75.5736 141.479 -43.6956 22.388 -162.7865 174.8198 -4.6061 -0.1068 -179.5327 -174.7862 4.7317 0.1354 179.6533 -0.1771 -179.7915 179.2472 -0.3672 0.1196 179.9632 -179.3963 0.4472 0.4318 -179.7056 -179.955 -0.0925 -0.4038 179.7337 179.753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2556999999999 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0.78078 0.79382 0.79550 0.80169 0.81197 0.81325 0.82815 0.84089 0.84742 0.85272 0.86159 0.89215 0.89534 0.91143 0.91994 0.94038 0.97352 0.98499 0.99785 1.01456 1.01839 1.03187 1.04482 1.05681 1.07577 1.07940 1.10343 1.11007 1.11465 1.13362 1.13915 1.15768 1.19366 1.21097 1.21948 1.22122 1.23018 1.24355 1.24767 1.26482 1.27271 1.27373 1.28212 1.29179 1.29834 1.30574 1.31151 1.31318 1.33622 1.34497 1.41197 1.44504 1.46623 1.47460 1.48838 1.50194 1.51336 1.52261 1.53517 1.53991 1.56920 1.60485 1.65273 1.66540 1.66945 1.67590 1.67965 1.68494 1.69187 1.70326 1.71540 1.72378 1.72796 1.73315 1.73952 1.74281 1.74610 1.74801 1.76066 1.76807 1.77643 1.78092 1.78406 1.79118 1.79464 1.80457 1.81176 1.82702 1.82872 1.83927 1.84399 1.85012 1.87306 1.87625 1.87734 1.88600 1.89386 1.90702 1.92794 1.93741 1.95191 1.95255 1.96486 1.97110 1.98845 1.99674 2.00908 2.01991 2.02277 2.03413 2.03860 2.05463 2.06645 2.07194 2.08559 2.09584 2.11293 2.12778 2.14419 2.14593 2.15663 2.16341 2.17480 2.18405 2.20044 2.21110 2.21802 2.23832 2.25087 2.26531 2.28250 2.28826 2.29799 2.30629 2.31363 2.31922 2.33510 2.34588 2.35307 2.35488 2.39821 2.41377 2.41651 2.42248 2.44547 2.47666 2.47945 2.49039 2.54098 2.55999 2.56845 2.57862 2.59232 2.59980 2.60221 2.61780 2.62167 2.62644 2.63149 2.64009 2.65891 2.69545 2.71015 2.71970 2.72585 2.72642 2.73317 2.74296 2.79929 2.81400 2.82447 2.84569 2.85525 2.86475 2.87234 2.89172 2.91683 2.92359 2.92571 2.93261 2.96592 3.00304 3.02599 3.04175 3.06967 3.08105 3.10047 3.12380 3.16998 3.18739 3.24585 3.25705 3.37084 3.53118 3.58327 3.62426 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C S N N C C C C H C H C H H C H H H N H C H H C H H C C C C H C H C H H H H O 0.144439 0.614529 -0.294838 -0.225147 -0.059553 0.054839 0.053417 -0.006444 0.044080 -0.013337 0.040638 -0.023462 0.023723 0.022863 0.081873 0.052414 0.032089 0.051881 -0.200582 0.214933 0.158827 0.063040 0.061862 0.088534 0.041844 0.032631 -0.059134 -0.040415 -0.025876 0.010776 0.002255 -0.001854 0.000042 -0.007530 0.007825 0.007938 0.007986 0.226374 -0.183480 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7606 -6.0067 3.3165 7.3960 -76.7683 -104.6861 -118.2766 -4.8332 0.0766 -14.3400 23.1420 -4.7758 -18.3663 -4.8332 0.0766 -14.3400 -11.5920 -118.8031 6.6318 -19.5219 7.9180 9.9624 -15.0372 -9.2720 72.1239 9.8998 -3712.1427 -2363.1989 -795.4788 -157.9797 -26.3233 -47.4687 -149.2615 -0.7987 -42.8673 -1139.9461 -827.1215 -507.3330 -23.9557 20.0323 0.4489 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1257.2435098 2.988E-9 3.738E-6 17.2921097,-7.0075773,-10.2845323,-2.9843281,3.9079156,11.0906742 C01 [X(C16H18N3O1S1)] 0.5249958 -2.3550335 -1.6263856 -0.000000949 0.000004817 0.000004015 0.000002286 -0.000002947 -0.000000679 -0.000002857 -0.000001626 0.000004889 0.000001158 0.000002736 0.000005050 -0.000000209 -0.000003241 0.000005591 -0.000002650 0.000001382 -0.000004611 0.000000733 -0.000001507 -0.000002875 0.000007632 -0.000001778 -0.000006365 0.000003321 0.000001457 -0.000000093 -0.000003989 -0.000003034 -0.000008120 -0.000005041 -0.000002169 -0.000001629 -0.000003483 0.000005916 0.000002646 0.000003920 0.000000612 -0.000004335 -0.000002618 -0.000002904 -0.000005837 -0.000000705 -0.000002878 -0.000006969 0.000000713 -0.000002277 -0.000012589 0.000003019 0.000000557 -0.000007758 0.000001981 -0.000002371 -0.000009753 -0.000007737 -0.000001831 0.000005645 -0.000004756 -0.000001471 0.000005550 -0.000001049 -0.000000252 0.000004807 0.000000068 0.000001765 0.000008724 -0.000002019 0.000000483 0.000007053 0.000001260 0.000002854 0.000006292 0.000001734 0.000002058 0.000006063 0.000003398 0.000002408 0.000004784 0.000001437 0.000000488 0.000001353 0.000003173 0.000001430 0.000000918 -0.000000114 -0.000000308 0.000000817 0.000002170 0.000000400 -0.000002347 0.000004080 0.000002352 0.000001384 -0.000000958 -0.000000231 -0.000000949 -0.000001185 0.000000070 0.000002578 0.000000292 -0.000000353 -0.000002851 0.000003393 0.000000724 -0.000003309 -0.000002037 -0.000001281 -0.000002132 0.000000143 -0.000001046 -0.000005032 -0.000002428 0.000000776 0.000001506 -0.000001127 0.000000218 0.000008567 282.2556999999999 AuxInfo=1/0/N:1;5;6;7;8;10;12;15;21;24;27;28;29;30;32;34;3;4;19;39;2;9;11;13;14;16;17;18;20;22;23;25;26;31;33;35;36;37;38/rA:39nC0S0N0N0C0C0C0C0H0C0H0C0H0H0C0H0H0H0N0H0C0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3724,-.4542,-.2266;-.3675,-1.6423,-.6477;-1.3991,-.4265,-1.1;-1.093,-2.1101,.723;1.2942,-1.2185,-.2922;1.6134,-.9536,1.0459;2.2242,-1.0503,-1.3324;2.9104,-.5495,1.346;.8656,-1.0689,1.8297;3.5035,-.6265,-1.001;1.9527,-1.2344,-2.3716;3.8707,-.3737,.336;3.1779,-.353,2.3861;4.238,-.4835,-1.7968;5.2619,.0835,.6585;5.4884,1.0267,.1342;5.3988,.2403,1.7372;6.0018,-.6575,.3134;-.2228,-2.5113,-2.0277;-1.1238,-2.7812,-2.4369;-3.4677,.5466,-.1686;-4.3868,.0589,.1864;-3.6305,.9265,-1.1856;-3.0755,1.7086,.7869;-3.8674,2.4677,.7008;-3.0813,1.3365,1.822;-1.7255,2.2966,.4537;-.5852,1.9193,1.1785;-1.5688,3.146,-.6528;.683,2.3767,.8072;-.6909,1.2519,2.0383;-.3034,3.6042,-1.0268;-2.4484,3.4438,-1.2306;.828,3.2171,-.2997;1.5598,2.0699,1.3811;-.1984,4.2647,-1.8915;1.8189,3.5716,-.5942;.4676,-3.2693,-1.9929;-2.3233,-1.3705,.73; Gaussian 16 GINC-LOCALHOST WILLIAM Title Card Required ES64L-G16RevA.03 111 C1[X(C16H18N3OS)] RB3LYP def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2556999999999 AuxInfo=1/0/N:1;5;6;7;8;10;12;15;21;24;27;28;29;30;32;34;3;4;19;39;2;9;11;13;14;16;17;18;20;22;23;25;26;31;33;35;36;37;38/rA:39nC0S0N0N0C0C0C0C0H0C0H0C0H0H0C0H0H0H0N0H0C0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3724,-.4542,-.2266;-.3675,-1.6423,-.6477;-1.3991,-.4265,-1.1;-1.093,-2.1101,.723;1.2942,-1.2185,-.2922;1.6134,-.9536,1.0459;2.2242,-1.0503,-1.3324;2.9104,-.5495,1.346;.8656,-1.0689,1.8297;3.5035,-.6265,-1.001;1.9527,-1.2344,-2.3716;3.8707,-.3737,.336;3.1779,-.353,2.3861;4.238,-.4835,-1.7968;5.2619,.0835,.6585;5.4884,1.0267,.1342;5.3988,.2403,1.7372;6.0018,-.6575,.3134;-.2228,-2.5113,-2.0277;-1.1238,-2.7812,-2.4369;-3.4677,.5466,-.1686;-4.3868,.0589,.1864;-3.6305,.9265,-1.1856;-3.0755,1.7086,.7869;-3.8674,2.4677,.7008;-3.0813,1.3365,1.822;-1.7255,2.2966,.4537;-.5852,1.9193,1.1785;-1.5688,3.146,-.6528;.683,2.3767,.8072;-.6909,1.2519,2.0383;-.3034,3.6042,-1.0268;-2.4484,3.4438,-1.2306;.828,3.2171,-.2997;1.5598,2.0699,1.3811;-.1984,4.2647,-1.8915;1.8189,3.5716,-.5942;.4676,-3.2693,-1.9929;-2.3233,-1.3705,.73; Title Card Required 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 1 1 1 2 2 2 2 4 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 24 24 24 27 27 28 28 29 29 30 30 32 32 34 3 21 39 3 4 5 19 39 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 38 22 23 24 25 26 27 28 29 30 31 32 33 34 35 34 36 37 1.308 1.4848 1.3255 1.6574 1.6198 1.7514 1.6373 1.4355 1.401 1.4054 1.3912 1.0894 1.3878 1.0897 1.4047 1.0918 1.4094 1.0923 1.4994 1.1026 1.0986 1.1026 1.0257 1.0259 1.0993 1.0978 1.5547 1.1004 1.0999 1.5098 1.4028 1.4037 1.3984 1.0936 1.3968 1.0937 1.3973 1.0919 1.3996 1.0931 1.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 21 3 3 3 4 4 5 1 2 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 2 2 20 1 1 1 22 22 23 21 21 21 25 25 26 24 24 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 1 1 1 1 2 2 2 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 19 19 19 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 39 21 39 39 4 5 19 5 19 19 2 39 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 20 38 38 22 23 24 23 24 24 25 26 27 26 27 27 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 4 124.1038 117.9664 117.7158 99.4426 117.9322 102.3769 108.8496 126.8358 102.4526 105.3868 103.8357 117.1166 120.4385 122.2437 118.254 120.7153 121.0291 118.0203 121.3769 120.5993 121.2399 119.0948 119.6595 121.4319 119.0669 119.5009 118.7828 121.1859 120.0299 110.4362 111.7346 110.5076 108.6166 106.7508 108.6392 113.4714 115.0313 114.2172 109.2907 107.8477 109.9764 109.1923 110.1184 110.3726 106.613 108.9202 112.3971 107.6535 110.951 110.1299 120.5314 120.627 118.6443 120.797 119.461 119.7395 120.7069 119.4364 119.855 120.0763 119.79 120.1326 120.1648 119.8035 120.0315 119.6093 120.1747 120.2158 112.6065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 21 39 3 3 3 39 39 39 3 21 4 5 19 3 5 19 3 3 4 4 19 19 3 3 4 4 5 5 2 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 1 1 1 22 22 22 23 23 23 21 21 25 25 26 26 24 24 29 29 24 24 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 3 3 21 21 21 21 21 21 39 39 3 3 3 4 4 4 5 5 5 5 5 5 19 19 19 19 19 19 39 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 2 2 22 23 24 22 23 24 4 4 1 1 1 39 39 39 6 7 6 7 6 7 20 38 20 38 20 38 1 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 25 26 27 25 26 27 25 26 27 28 29 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 174.125 -0.4268 147.8782 29.2841 -91.1256 -37.5573 -156.1514 83.4389 6.3819 -168.5233 -4.6791 -121.9944 126.5229 7.6602 131.6157 -105.6723 93.6628 -81.2968 -18.4988 166.5416 -154.8969 30.1434 -52.2987 173.5686 59.6785 -74.4542 -174.9541 50.9132 -8.8896 -176.836 3.6142 -1.9743 178.4759 175.715 -3.6072 1.0201 -178.3021 1.7305 -179.1482 -178.7212 0.4002 0.2019 -179.5873 179.5295 -0.2596 -0.5786 178.9839 -179.6951 -0.1326 -0.4172 -179.9849 179.371 -0.1967 -120.643 0.3738 121.4687 58.9141 179.9309 -58.9742 173.6928 -70.4064 51.9204 -65.8093 50.0915 172.4183 54.8207 170.7215 -66.9517 -99.2518 75.5736 141.479 -43.6956 22.388 -162.7865 174.8198 -4.6061 -0.1068 -179.5327 -174.7862 4.7317 0.1354 179.6533 -0.1771 -179.7915 179.2472 -0.3672 0.1196 179.9632 -179.3963 0.4472 0.4318 -179.7056 -179.955 -0.0925 -0.4038 179.7337 179.753 -0.1095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00136 0.00193 0.00360 0.00489 0.00574 0.01166 0.01249 0.01281 0.01583 0.01631 0.01780 0.01822 0.01848 0.01968 0.02149 0.02214 0.02328 0.02471 0.02493 0.02554 0.02710 0.02766 0.02901 0.02939 0.02957 0.03061 0.03710 0.04056 0.04224 0.04288 0.05123 0.05295 0.05487 0.06167 0.06977 0.07767 0.07916 0.09254 0.10524 0.10957 0.11057 0.11213 0.11343 0.11528 0.11608 0.11673 0.11992 0.12056 0.12204 0.12371 0.12475 0.12823 0.14013 0.14028 0.14320 0.15593 0.16199 0.16963 0.17861 0.18475 0.18899 0.19139 0.19358 0.19460 0.19731 0.19866 0.20241 0.23467 0.25325 0.25838 0.26160 0.29710 0.30398 0.30961 0.31729 0.32204 0.32937 0.33229 0.33544 0.33825 0.34115 0.34245 0.34509 0.34702 0.34840 0.35496 0.35714 0.35794 0.35912 0.36094 0.36136 0.36284 0.36920 0.36968 0.38068 0.41311 0.41775 0.42322 0.42470 0.43223 0.43611 0.44177 0.46691 0.46911 0.47427 0.47531 0.51454 0.52292 0.58265 0.67451 Angle between quadratic step and forces= 76.79 degrees. 1 2 3 0.00136265 0.00000282 0.00000000 0.00000273 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 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 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 2.47177 2.80591 2.50491 3.13204 3.06101 3.30959 3.09397 2.71274 2.64743 2.65588 2.62894 2.05875 2.62262 2.05923 2.65454 2.06319 2.66337 2.06420 2.83352 2.08363 2.07605 2.08358 1.93832 1.93865 2.07741 2.07450 2.93802 2.07939 2.07856 2.85308 2.65097 2.65260 2.64254 2.06658 2.63961 2.06680 2.64051 2.06331 2.64479 2.06566 2.06524 2.16602 2.05890 2.05453 1.73560 2.05831 1.78681 1.89978 2.21370 1.78814 1.83935 1.81227 2.04407 2.10205 2.13355 2.06392 2.10688 2.11236 2.05984 2.11843 2.10485 2.11604 2.07860 2.08845 2.11939 2.07811 2.08568 2.07315 2.11509 2.09492 1.92748 1.95014 1.92872 1.89572 1.86315 1.89611 1.98045 2.00767 1.99347 1.90748 1.88230 1.91945 1.90576 1.92193 1.92637 1.86075 1.90102 1.96170 1.87891 1.93646 1.92213 2.10367 2.10534 2.07073 2.10830 2.08499 2.08985 2.10673 2.08456 2.09186 2.09573 2.09073 2.09671 2.09727 2.09096 2.09495 2.08758 2.09744 2.09816 1.96535 3.03906 -0.00745 2.58096 0.51110 -1.59044 -0.65550 -2.72536 1.45628 0.11138 -2.94129 -0.08167 -2.12920 2.20824 0.13370 2.29713 -1.84433 1.63472 -1.41890 -0.32286 2.90670 -2.70346 0.52610 -0.91278 3.02934 1.04159 -1.29947 -3.05353 0.88860 -0.15515 -3.08637 0.06308 -0.03446 3.11499 3.06681 -0.06296 0.01780 -3.11196 0.03020 -3.12673 -3.11927 0.00699 0.00352 -3.13439 3.13338 -0.00453 -0.01010 3.12386 -3.13627 -0.00231 -0.00728 -3.14133 3.13062 -0.00343 -2.10562 0.00652 2.12003 1.02824 3.14039 -1.02929 3.03151 -1.22882 0.90618 -1.14859 0.87426 3.00927 0.95680 2.97965 -1.16853 -1.73227 1.31901 2.46927 -0.76263 0.39074 -2.84116 3.05118 -0.08039 -0.00186 -3.13344 -3.05060 0.08258 0.00236 3.13554 -0.00309 -3.13795 3.12845 -0.00641 0.00209 3.14095 -3.13106 0.00781 0.00754 -3.13645 -3.14081 -0.00161 -0.00705 3.13695 3.13728 -0.00191 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00004 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00005 -0.00000 0.00006 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00002 -0.00003 0.00009 -0.00005 -0.00006 0.00006 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00014 0.00002 -0.00017 0.00018 -0.00002 -0.00015 0.00004 0.00005 0.00004 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00002 -0.00000 -0.00002 -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 -0.00001 0.00012 0.00007 -0.00045 -0.00045 -0.00047 -0.00039 -0.00039 -0.00041 0.00005 0.00000 -0.00014 -0.00010 -0.00011 0.00017 0.00024 0.00022 -0.00035 -0.00035 -0.00034 -0.00033 -0.00037 -0.00036 0.00005 -0.00011 0.00000 -0.00016 -0.00003 -0.00020 -0.00015 -0.00002 -0.00004 -0.00003 -0.00005 0.00003 0.00007 0.00004 0.00007 -0.00001 -0.00004 0.00001 -0.00002 -0.00001 0.00000 -0.00004 -0.00003 0.00004 0.00037 0.00007 0.00040 -0.00003 -0.00036 -0.00004 -0.00037 -0.00465 -0.00432 -0.00461 -0.00431 -0.00397 -0.00427 0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00010 -0.00006 -0.00011 -0.00007 -0.00011 -0.00007 0.00005 0.00000 0.00001 -0.00003 -0.00005 -0.00003 -0.00002 0.00001 -0.00000 -0.00002 0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00002 0.00004 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00005 -0.00000 0.00006 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00002 -0.00003 0.00009 -0.00005 -0.00006 0.00006 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00014 0.00002 -0.00017 0.00018 -0.00002 -0.00015 0.00004 0.00005 0.00004 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00002 -0.00000 -0.00002 -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 -0.00001 0.00012 0.00007 -0.00045 -0.00045 -0.00047 -0.00039 -0.00039 -0.00041 0.00005 0.00000 -0.00014 -0.00010 -0.00011 0.00017 0.00024 0.00022 -0.00035 -0.00035 -0.00034 -0.00033 -0.00037 -0.00036 0.00005 -0.00011 0.00000 -0.00016 -0.00003 -0.00020 -0.00015 -0.00002 -0.00004 -0.00003 -0.00005 0.00003 0.00007 0.00004 0.00007 -0.00001 -0.00004 0.00001 -0.00002 -0.00001 0.00000 -0.00004 -0.00003 0.00004 0.00037 0.00007 0.00040 -0.00003 -0.00036 -0.00004 -0.00037 -0.00465 -0.00432 -0.00461 -0.00431 -0.00397 -0.00427 0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00010 -0.00006 -0.00011 -0.00007 -0.00011 -0.00007 0.00005 0.00000 0.00001 -0.00003 -0.00005 -0.00003 -0.00002 0.00001 -0.00000 -0.00002 0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 2.47176 2.80591 2.50493 3.13208 3.06101 3.30958 3.09396 2.71272 2.64743 2.65589 2.62895 2.05875 2.62260 2.05923 2.65452 2.06319 2.66338 2.06420 2.83351 2.08359 2.07605 2.08364 1.93832 1.93864 2.07741 2.07450 2.93800 2.07939 2.07856 2.85309 2.65097 2.65260 2.64254 2.06658 2.63961 2.06680 2.64051 2.06331 2.64479 2.06566 2.06524 2.16605 2.05890 2.05450 1.73558 2.05840 1.78677 1.89973 2.21376 1.78814 1.83935 1.81229 2.04406 2.10206 2.13355 2.06393 2.10688 2.11235 2.05984 2.11843 2.10485 2.11603 2.07859 2.08846 2.11939 2.07812 2.08567 2.07315 2.11513 2.09488 1.92761 1.95016 1.92855 1.89590 1.86313 1.89596 1.98049 2.00773 1.99351 1.90748 1.88230 1.91944 1.90576 1.92192 1.92638 1.86076 1.90102 1.96168 1.87891 1.93646 1.92213 2.10368 2.10533 2.07073 2.10830 2.08499 2.08985 2.10673 2.08456 2.09186 2.09573 2.09073 2.09670 2.09727 2.09097 2.09494 2.08758 2.09744 2.09816 1.96534 3.03918 -0.00738 2.58051 0.51066 -1.59091 -0.65589 -2.72575 1.45587 0.11144 -2.94129 -0.08181 -2.12930 2.20813 0.13386 2.29736 -1.84411 1.63437 -1.41924 -0.32320 2.90637 -2.70383 0.52574 -0.91274 3.02923 1.04159 -1.29963 -3.05356 0.88840 -0.15530 -3.08640 0.06304 -0.03449 3.11494 3.06684 -0.06289 0.01784 -3.11189 0.03019 -3.12676 -3.11926 0.00697 0.00351 -3.13439 3.13334 -0.00456 -0.01006 3.12423 -3.13621 -0.00191 -0.00731 3.14150 3.13058 -0.00380 -2.11027 0.00221 2.11542 1.02393 3.13641 -1.03356 3.03151 -1.22882 0.90618 -1.14861 0.87425 3.00925 0.95679 2.97965 -1.16854 -1.73237 1.31894 2.46917 -0.76271 0.39064 -2.84124 3.05123 -0.08039 -0.00185 -3.13347 -3.05065 0.08256 0.00234 3.13555 -0.00309 -3.13797 3.12850 -0.00638 0.00210 3.14096 -3.13107 0.00779 0.00753 -3.13646 -3.14080 -0.00161 -0.00705 3.13695 3.13728 -0.00191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.008660 0.001363 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.748072e-08 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 1 1 1 2 2 2 2 4 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 24 24 24 27 27 28 28 29 29 30 30 32 32 34 3 21 39 3 4 5 19 39 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 38 22 23 24 25 26 27 28 29 30 31 32 33 34 35 34 36 37 1.308 1.4848 1.3255 1.6574 1.6198 1.7514 1.6373 1.4355 1.401 1.4054 1.3912 1.0894 1.3878 1.0897 1.4047 1.0918 1.4094 1.0923 1.4994 1.1026 1.0986 1.1026 1.0257 1.0259 1.0993 1.0978 1.5547 1.1004 1.0999 1.5098 1.4028 1.4037 1.3984 1.0936 1.3968 1.0937 1.3973 1.0919 1.3996 1.0931 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 21 3 3 3 4 4 5 1 2 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 2 2 20 1 1 1 22 22 23 21 21 21 25 25 26 24 24 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 1 1 1 1 2 2 2 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 19 19 19 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 39 21 39 39 4 5 19 5 19 19 2 39 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 20 38 38 22 23 24 23 24 24 25 26 27 26 27 27 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 4 124.1038 117.9664 117.7158 99.4426 117.9322 102.3769 108.8496 126.8358 102.4526 105.3868 103.8357 117.1166 120.4385 122.2437 118.254 120.7153 121.0291 118.0203 121.3769 120.5993 121.2399 119.0948 119.6595 121.4319 119.0669 119.5009 118.7828 121.1859 120.0299 110.4362 111.7346 110.5076 108.6166 106.7508 108.6392 113.4714 115.0313 114.2172 109.2907 107.8477 109.9764 109.1923 110.1184 110.3726 106.613 108.9202 112.3971 107.6535 110.951 110.1299 120.5314 120.627 118.6443 120.797 119.461 119.7395 120.7069 119.4364 119.855 120.0763 119.79 120.1326 120.1648 119.8035 120.0315 119.6093 120.1747 120.2158 112.6065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 21 39 3 3 3 39 39 39 3 21 4 5 19 3 5 19 3 3 4 4 19 19 3 3 4 4 5 5 2 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 1 1 1 22 22 22 23 23 23 21 21 25 25 26 26 24 24 29 29 24 24 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 3 3 21 21 21 21 21 21 39 39 3 3 3 4 4 4 5 5 5 5 5 5 19 19 19 19 19 19 39 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 2 2 22 23 24 22 23 24 4 4 1 1 1 39 39 39 6 7 6 7 6 7 20 38 20 38 20 38 1 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 25 26 27 25 26 27 25 26 27 28 29 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 174.125 -0.4268 147.8782 29.2841 -91.1256 -37.5573 -156.1514 83.4389 6.3819 -168.5233 -4.6791 -121.9944 126.5229 7.6602 131.6157 -105.6723 93.6628 -81.2968 -18.4988 166.5416 -154.8969 30.1434 -52.2987 173.5686 59.6785 -74.4542 -174.9541 50.9132 -8.8896 -176.836 3.6142 -1.9743 178.4759 175.715 -3.6072 1.0201 -178.3021 1.7305 -179.1482 -178.7212 0.4002 0.2019 -179.5873 179.5295 -0.2596 -0.5786 178.9839 -179.6951 -0.1326 -0.4172 180.0151 179.371 -0.1967 -120.643 0.3738 121.4687 58.9141 179.9309 -58.9742 173.6928 -70.4064 51.9204 -65.8093 50.0915 172.4183 54.8207 170.7215 -66.9517 -99.2518 75.5736 141.479 -43.6956 22.388 -162.7865 174.8198 -4.6061 -0.1068 -179.5327 -174.7862 4.7317 0.1354 179.6533 -0.1771 -179.7915 179.2472 -0.3672 0.1196 179.9632 -179.3963 0.4472 0.4318 -179.7056 -179.955 -0.0925 -0.4038 179.7337 179.753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 409 A 388 A 388 663 409 79 79 1872.6010345587 39 39 39 1.00e+00 60 F 0.000000 2.368185 0.000000 1.308004 1.657405 0.000000 2.297975 1.619818 2.500340 0.000000 3.745962 1.751358 2.921243 2.743022 0.000000 4.213675 2.695674 3.736026 2.960812 1.400962 0.000000 4.765154 2.745261 3.683945 4.043713 1.405430 2.457415 0.000000 5.512650 3.989154 4.956749 4.341682 2.396514 1.391173 2.809892 0.000000 3.884703 2.826101 3.758319 2.478906 2.169963 1.089444 3.441704 2.164430 0.000000 5.929192 4.017668 4.907675 5.128444 2.394563 2.805224 1.387829 2.422013 3.894521 0.000000 4.890361 2.919156 3.674778 4.429328 2.181162 3.445730 1.089698 3.899547 4.342797 2.157114 0.000000 6.268903 4.532076 5.462219 5.272862 2.783321 2.436307 2.439777 1.404720 3.427118 1.409395 3.427946 0.000000 6.135315 4.841100 5.753888 4.908569 3.386879 2.145809 3.901684 1.091794 2.483736 3.413672 4.991332 2.164048 0.000000 6.794380 4.886124 5.680300 6.116726 3.386727 3.897471 2.142954 3.412332 4.986711 1.092328 2.473265 2.166982 4.317070 0.000000 7.704145 6.031123 6.908010 6.723087 4.282695 3.812700 3.804823 2.530389 4.693266 2.519900 4.676440 1.499433 2.741840 2.719977 0.000000 8.007147 6.482775 7.146474 7.314382 4.776389 4.446099 4.137593 3.255601 5.351279 2.821594 4.888035 2.149091 3.508895 2.751910 1.102612 0.000000 8.045446 6.517804 7.396288 6.978213 4.805635 4.028890 4.600661 2.639878 4.719313 3.441096 5.561692 2.162226 2.388510 3.789512 1.098601 1.787756 0.000000 8.393975 6.516221 7.538140 7.253469 4.779389 4.458890 4.139190 3.261073 5.371066 2.823096 4.892542 2.149969 3.516061 2.755697 1.102586 1.769806 1.787988 0.000000 3.477981 1.637260 2.567273 2.912796 2.642821 3.904530 2.933583 5.004712 4.259674 4.300254 2.545857 5.187830 5.975362 4.905525 6.635545 7.057551 7.303964 6.903804 0.000000 3.443762 2.251770 2.721779 3.230497 3.590047 4.791934 3.927503 5.963659 5.009366 5.302535 3.444073 6.199245 6.903803 5.868423 7.652783 8.051830 8.312438 7.927670 1.025717 0.000000 1.484823 3.825164 2.468498 3.673218 5.080036 5.435391 6.025151 6.646465 5.037978 7.118074 6.116008 7.413120 7.176382 7.942957 8.780894 8.974068 9.074172 9.557887 4.830765 4.659755 0.000000 2.119360 4.443445 3.288869 3.980192 5.842469 6.145419 6.873300 7.413710 5.617857 8.008513 6.957332 8.270175 7.888794 8.866476 9.660204 9.922591 9.909320 10.413979 5.370936 5.059162 1.099317 0.000000 2.099755 4.187501 2.610948 4.393520 5.445364 6.001086 6.181169 7.167333 5.769688 7.303419 6.103106 7.763652 7.794157 8.017199 9.120608 9.214443 9.515331 9.876061 4.913252 4.647212 1.097779 1.790828 0.000000 2.489820 4.540882 3.305940 4.303150 5.369062 5.398151 6.339552 6.422010 4.933009 7.206426 6.627209 7.265620 6.775893 8.060313 8.495224 8.615738 8.652868 9.392511 5.819580 5.861795 1.554731 2.191219 2.193314 0.000000 3.410643 5.564124 4.208493 5.352987 6.420008 6.470214 7.322423 7.447037 6.015323 8.173155 7.551044 8.251389 7.773899 8.980299 9.435561 9.483060 9.586338 10.359425 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6.288747 4.839515 4.688839 4.838448 5.538502 3.421251 3.882708 2.159575 3.409476 4.976267 1.093098 2.484587 2.164474 4.314858 0.000000 5.823134 5.654024 5.157115 6.518880 4.828207 4.817568 4.697969 4.683909 5.321518 4.541695 5.125896 4.543166 5.111829 4.872623 5.058613 4.524589 5.417403 6.017063 6.574599 7.239736 6.105769 7.173475 6.086260 5.416051 5.935489 5.902990 3.909754 3.413546 3.414899 2.163783 4.313987 2.166255 4.316453 1.092876 2.494735 2.496631 0.000000 4.371539 2.270337 3.516216 3.339956 2.789556 3.988782 2.906250 4.951067 4.428652 4.145555 2.547498 5.038875 5.918372 4.692058 6.423165 6.941844 7.109719 6.539726 1.025888 1.722736 5.777189 6.276271 5.920399 6.712735 7.678649 6.954307 6.463383 6.171599 6.862896 6.305929 6.167220 6.983802 7.358653 6.713462 6.409729 7.564091 7.112035 0.000000 1.325544 2.407623 2.257011 1.435519 3.762195 3.971304 5.003557 5.333343 3.386671 6.123830 5.284092 6.286055 5.834513 7.086730 7.723573 8.192889 7.952303 8.365886 3.649377 3.668466 2.406767 2.568433 3.264147 3.170186 4.137291 3.015867 3.725826 3.747690 4.783341 4.804718 3.354614 5.649272 5.199712 5.660093 5.228657 6.568314 6.582985 4.336869 0.000000 C16H18N3OS(1+) 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 0 282.2556999999999 AuxInfo=1/0/N:1;5;6;7;8;10;12;15;21;24;27;28;29;30;32;34;3;4;19;39;2;9;11;13;14;16;17;18;20;22;23;25;26;31;33;35;36;37;38/rA:39nC0S0N0N0C0C0C0C0H0C0H0C0H0H0C0H0H0H0N0H0C0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2851,-1.2072,-.063;.0495,-1.905,.2881;1.3627,-1.0668,.8537;.6136,-2.3308,-1.1694;-1.454,-1.0313,.0798;-1.7128,-.4995,-1.1901;-2.2966,-.792,1.1789;-2.8679,.2559,-1.3649;-1.0295,-.6807,-2.0191;-3.4299,-.0174,.9751;-2.0672,-1.1902,2.167;-3.7383,.5146,-.2931;-3.0903,.6652,-2.3523;-4.0932,.185,1.8191;-4.9712,1.3477,-.4777;-4.943,2.2291,.1843;-5.0779,1.6919,-1.5156;-5.8708,.7726,-.203;-.2936,-2.905,1.5383;.5143,-3.4493,1.8597;3.5985,-.515,-.0353;4.3582,-1.1588,-.5011;3.8661,-.343,1.0153;3.5026,.8366,-.7977;4.4629,1.3521,-.6461;3.3997,.6327,-1.8736;2.3515,1.6874,-.3177;1.1432,1.7191,-1.0297;2.4311,2.3752,.9034;.0384,2.4188,-.5345;1.064,1.1816,-1.9788;1.3293,3.0746,1.4013;3.3651,2.3544,1.4721;.127,3.095,.6851;-.8951,2.4297,-1.1007;1.4074,3.6046,2.3541;-.7369,3.6383,1.0759;-1.1547,-3.4525,1.4326;1.9916,-1.9298,-1.1347; 0.4064521 0.2618027 0.1913100 1 -1257.24350982 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.44D-14 1.00D-09 XBig12= 2.95D+02 6.51D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.44D-14 1.00D-09 XBig12= 6.27D+01 1.16D+00. 117 vectors produced by pass 2 Test12= 2.44D-14 1.00D-09 XBig12= 6.26D-01 8.99D-02. 117 vectors produced by pass 3 Test12= 2.44D-14 1.00D-09 XBig12= 3.59D-03 5.40D-03. 117 vectors produced by pass 4 Test12= 2.44D-14 1.00D-09 XBig12= 7.02D-06 2.60D-04. 95 vectors produced by pass 5 Test12= 2.44D-14 1.00D-09 XBig12= 6.86D-09 6.39D-06. 22 vectors produced by pass 6 Test12= 2.44D-14 1.00D-09 XBig12= 5.78D-12 1.31D-07. 3 vectors produced by pass 7 Test12= 2.44D-14 1.00D-09 XBig12= 5.33D-15 4.82D-09. 3 vectors produced by pass 8 Test12= 2.44D-14 1.00D-09 XBig12= 1.18D-15 3.36D-09. 3 vectors produced by pass 9 Test12= 2.44D-14 1.00D-09 XBig12= 6.96D-16 2.56D-09. 3 vectors produced by pass 10 Test12= 2.44D-14 1.00D-09 XBig12= 6.99D-16 2.59D-09. 2 vectors produced by pass 11 Test12= 2.44D-14 1.00D-09 XBig12= 5.91D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 716 with 120 vectors. Isotropic polarizability for W= 0.000000 295.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT12662.900S 2025-10-24T19:21:11.000 -89.09856 -19.26113 -14.39951 -14.39698 -14.38391 -10.34146 -10.25658 -10.23062 -10.22984 -10.22716 -10.22018 -10.21116 -10.21058 -10.20335 -10.19817 -10.19110 -10.19039 -10.18963 -10.18947 -10.18934 -10.18886 -8.17081 -6.13897 -6.13780 -6.13620 -1.18394 -1.04331 -0.94878 -0.90448 -0.88446 -0.85389 -0.81088 -0.79840 -0.77085 -0.74437 -0.73975 -0.73788 -0.68788 -0.67755 -0.64269 -0.62925 -0.61816 -0.60116 -0.58865 -0.57977 -0.56960 -0.53763 -0.51868 -0.50950 -0.50398 -0.49497 -0.48360 -0.46994 -0.46146 -0.45033 -0.44870 -0.44175 -0.43764 -0.42971 -0.42349 -0.41810 -0.40488 -0.39616 -0.39322 -0.39014 -0.37794 -0.37146 -0.36606 -0.36291 -0.35942 -0.35146 -0.34186 -0.33895 -0.33546 -0.28708 -0.28561 -0.27649 -0.25819 -0.25194 -0.08874 -0.04828 -0.03837 -0.01660 -0.01438 -0.01190 0.01979 0.02842 0.05088 0.05932 0.07231 0.07801 0.07898 0.08655 0.09142 0.10095 0.10394 0.11192 0.12147 0.12585 0.12728 0.13566 0.14217 0.14659 0.15185 0.15427 0.16372 0.16404 0.17333 0.18202 0.19814 0.21572 0.22048 0.24084 0.25097 0.27085 0.27426 0.27851 0.29059 0.29497 0.30271 0.30558 0.31370 0.32169 0.33580 0.36081 0.36360 0.37094 0.38150 0.39194 0.40652 0.41003 0.41473 0.42003 0.42432 0.43419 0.44140 0.44435 0.45112 0.45585 0.46057 0.46446 0.47532 0.47685 0.48584 0.49343 0.49823 0.50550 0.52327 0.53285 0.53586 0.54179 0.55318 0.56075 0.57010 0.57331 0.58231 0.59279 0.59975 0.60094 0.61059 0.61735 0.62779 0.62910 0.63137 0.63670 0.64291 0.64595 0.64900 0.65838 0.66204 0.66392 0.67065 0.67537 0.67732 0.67804 0.68559 0.68710 0.68881 0.69523 0.69939 0.70383 0.70829 0.71634 0.71833 0.72533 0.73184 0.74131 0.74639 0.75271 0.76373 0.76733 0.77465 0.78078 0.79382 0.79550 0.80169 0.81197 0.81325 0.82815 0.84089 0.84742 0.85272 0.86159 0.89215 0.89534 0.91143 0.91994 0.94038 0.97352 0.98499 0.99785 1.01456 1.01839 1.03187 1.04482 1.05681 1.07577 1.07940 1.10343 1.11007 1.11465 1.13362 1.13915 1.15768 1.19366 1.21097 1.21948 1.22122 1.23018 1.24355 1.24767 1.26482 1.27271 1.27373 1.28212 1.29179 1.29834 1.30574 1.31151 1.31318 1.33622 1.34497 1.41197 1.44504 1.46623 1.47460 1.48838 1.50194 1.51336 1.52261 1.53517 1.53991 1.56920 1.60485 1.65273 1.66540 1.66945 1.67590 1.67965 1.68494 1.69187 1.70326 1.71540 1.72378 1.72796 1.73315 1.73952 1.74281 1.74610 1.74801 1.76066 1.76807 1.77643 1.78092 1.78406 1.79118 1.79464 1.80457 1.81176 1.82702 1.82872 1.83927 1.84399 1.85012 1.87306 1.87625 1.87734 1.88600 1.89386 1.90702 1.92794 1.93741 1.95191 1.95255 1.96486 1.97110 1.98845 1.99674 2.00908 2.01991 2.02277 2.03413 2.03860 2.05463 2.06645 2.07194 2.08559 2.09584 2.11293 2.12778 2.14419 2.14593 2.15663 2.16341 2.17480 2.18405 2.20044 2.21110 2.21802 2.23832 2.25087 2.26531 2.28250 2.28826 2.29799 2.30629 2.31363 2.31922 2.33510 2.34588 2.35307 2.35488 2.39821 2.41377 2.41651 2.42248 2.44547 2.47666 2.47945 2.49039 2.54098 2.55999 2.56845 2.57862 2.59232 2.59980 2.60221 2.61780 2.62167 2.62644 2.63149 2.64009 2.65891 2.69545 2.71015 2.71970 2.72585 2.72642 2.73317 2.74296 2.79929 2.81400 2.82447 2.84569 2.85525 2.86475 2.87234 2.89172 2.91683 2.92359 2.92571 2.93261 2.96592 3.00304 3.02599 3.04175 3.06967 3.08105 3.10047 3.12380 3.16998 3.18739 3.24585 3.25705 3.37084 3.53118 3.58327 3.62426 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C S N N C C C C H C H C H H C H H H N H C H H C H H C C C C H C H C H H H H O 0.144439 0.614529 -0.294839 -0.225147 -0.059553 0.054839 0.053417 -0.006443 0.044080 -0.013338 0.040638 -0.023462 0.023723 0.022863 0.081873 0.052414 0.032089 0.051881 -0.200582 0.214933 0.158827 0.063040 0.061862 0.088534 0.041844 0.032631 -0.059134 -0.040415 -0.025876 0.010775 0.002255 -0.001854 0.000042 -0.007530 0.007825 0.007938 0.007986 0.226374 -0.183479 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 12 15 19 21 24 27 28 29 30 32 34 39 C S N N C C C C C C C N C C C C C C C C O 0.144439 0.614529 -0.294839 -0.225147 -0.059553 0.098919 0.094055 0.017280 0.009525 -0.023462 0.218256 0.240726 0.283728 0.163009 -0.059134 -0.038160 -0.025834 0.018601 0.006084 0.000457 -0.183479 1.00000 371.220 -57.782 233.754 -3.037 7.621 281.650 392.761 -61.538 256.485 -9.626 18.916 348.409 -5.8773 -2.6020 0.0004 0.0010 0.0011 13.0805 16.2374 19.0190 37.8224 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9564 17.8594 37.7160 49.1253 57.4358 86.5753 106.3861 113.3913 135.7849 156.3065 230.2899 239.0782 266.0396 286.8430 297.1464 331.6567 359.7675 365.9511 377.3525 402.4814 417.4901 422.7850 424.0457 471.2422 497.7698 509.6291 547.1575 566.5272 590.4712 634.0126 635.0996 643.7901 708.8969 714.2251 726.0593 732.4614 773.5143 781.2349 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