Gaussian 16 GINC-C301-015 MDIXON21 Title Card Required ES64L-G16RevC.01 25-Dec-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 42 42 (5D, 7F) def2TZVP RM062X def2TZVP FOpt # opt=(calcfc,noeigen,maxstep=1,notrust) freq scrf=(solvent=acetonitrile) nosymm def2tzvp m062x 318.2398999999999 0 1 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;32;33;34;35;37;39;21;5;6;7;8;23;24;11;12;13;15;16;17;20;25;26;27;28;29;30;31;36;38;40;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0O0S0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2473,.8396,-1.8947;-.7222,.4125,-1.0429;-2.0215,.1358,-1.6037;-1.3862,1.5441,-3.4223;-2.2343,.5389,-2.8819;-.0152,1.2108,-3.14;1.5338,.9257,-1.6396;-2.8936,-.4873,-1.0407;-.4448,-.0038,.381;-1.5346,1.4905,-4.9202;-2.5638,1.7221,-5.1874;-.8722,2.2229,-5.3778;-1.2812,.4946,-5.2787;-1.7182,2.902,-2.8336;-1.0708,3.6554,-3.2789;-2.7545,3.1404,-3.0665;-1.5887,2.9107,-1.7518;-.4941,1.6835,2.4423;.649,1.8014,1.4557;1.6031,2.0154,1.9331;-.3507,-1.4231,.4654;-.1399,-2.0019,1.7864;.7831,.5211,.8449;-1.7577,.7968,1.503;-1.1395,-1.839,-.0125;-.1932,1.1191,3.324;.4337,2.5612,.6984;-.8737,2.6585,2.7384;-.5609,-3.0088,1.7608;1.6725,.6558,-.7067;-.6906,-1.4486,2.5557;1.3166,-2.0964,2.1822;1.7,-1.848,3.4954;2.2878,-2.4734,1.2584;3.029,-1.9748,3.8842;.9527,-1.5467,4.2211;3.6153,-2.5995,1.6416;1.9957,-2.6552,.2315;3.9913,-2.3508,2.9575;3.3116,-1.7733,4.9098;4.3606,-2.8916,.9124;5.0274,-2.4466,3.2556; g16 /opt/apps/gaussian/16rC.01/g16/l1.exe "/tmp/Gau-2077020.inp" -scrdir="/tmp/" nprocshared=64 mem=128GB # opt=(calcfc,noeigen,maxstep=1,notrust) freq scrf=(solvent=acetonitri 1/8=1,9=1,10=4,11=1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2201,71=2,72=2,74=-55,140=1/1,2,3 4//1 5/5=2,38=5,53=2/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/8=1,9=1,10=4,11=1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2205,71=1,72=2,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 7/30=1/1,2,3,16 1/8=1,9=1,11=1,18=20,19=15,26=3/3(-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 Title Card Required 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 1 1 1 2 2 3 3 4 4 4 4 7 9 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 22 22 22 32 32 33 33 34 34 35 35 37 37 39 2 6 7 3 9 5 8 5 6 10 14 30 21 23 24 11 12 13 15 16 17 19 24 26 28 20 23 27 22 25 29 31 32 33 34 35 36 37 38 39 40 39 41 42 1.3595 1.3257 1.3143 1.442 1.5092 1.3571 1.2106 1.4219 1.4389 1.5062 1.5168 0.9809 1.425 1.4137 1.9036 1.0883 1.0884 1.0884 1.0886 1.0887 1.0895 1.5146 1.8069 1.0892 1.0874 1.0881 1.4248 1.0942 1.4576 1.0116 1.0917 1.096 1.5122 1.3904 1.3924 1.3905 1.0844 1.3874 1.083 1.3879 1.0827 1.391 1.0828 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 1 2 2 2 21 21 23 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 24 24 26 18 18 18 20 20 23 9 9 22 21 21 21 29 29 31 9 9 22 22 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 23 24 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 30 21 23 24 23 24 24 11 12 13 12 13 13 15 16 17 16 17 17 24 26 28 26 28 28 20 23 27 23 27 27 22 25 25 29 31 32 31 32 32 19 18 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 122.3657 126.6519 110.9732 117.3361 123.1447 118.6624 116.7808 124.5381 118.5532 109.2667 107.0987 110.7862 106.3017 109.8646 113.3472 118.3242 115.9661 107.7587 110.0423 111.5219 108.2598 107.0392 115.4412 104.4483 109.2589 109.5281 109.7084 109.2097 109.516 109.6046 109.3101 108.7457 111.5012 109.0915 109.2672 108.889 103.144 111.0471 111.7796 111.0829 109.7189 109.9116 113.0317 106.2774 110.8795 106.3962 109.8556 110.2334 117.3024 109.2675 112.1869 106.8072 111.2849 113.6576 106.7592 108.6621 109.3783 113.1125 91.7445 120.1073 121.0048 118.8547 120.7597 119.4476 119.7919 120.5814 119.0995 120.3145 120.0425 119.8269 120.1295 120.2425 119.8079 119.9496 119.519 120.2535 120.2271 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 6 6 7 7 2 7 2 6 1 1 9 9 1 1 1 3 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 2 23 23 24 24 2 21 24 2 21 23 24 24 24 26 26 26 28 28 28 19 26 28 18 20 27 9 9 9 25 25 25 21 21 29 29 31 31 22 22 34 34 22 22 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 41 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 2 2 2 2 6 6 7 7 3 3 3 3 9 9 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 23 23 23 24 24 24 19 19 19 19 19 19 19 19 19 24 24 24 23 23 23 22 22 22 22 22 22 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 39 3 9 3 9 4 4 30 30 5 8 5 8 21 23 24 21 23 24 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 22 25 22 25 22 25 19 19 19 18 18 18 20 23 27 20 23 27 20 23 27 9 9 9 9 9 9 29 31 32 29 31 32 33 34 33 34 33 34 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 42 11.2469 -179.5091 -167.5414 1.7026 18.9545 -162.0866 -2.0033 179.0928 -10.9266 164.8909 179.3316 -4.8509 -98.4466 20.1836 134.5481 70.6625 -170.7073 -56.3427 -19.8695 164.0525 47.6791 162.4269 -73.4991 -46.7748 -162.0353 74.9615 62.4587 -177.9559 -57.6109 179.1798 -61.2347 59.1103 -60.0337 59.5518 179.8968 -178.775 -59.7689 60.3059 60.4004 179.4064 -60.5187 -58.3518 60.6543 -179.2709 -177.5058 -48.4094 61.1458 -169.7578 -54.6256 74.4708 89.6833 -149.9074 -27.0229 -119.9638 116.2153 -1.021 -161.2801 -44.9418 74.8592 -42.2243 74.114 -166.085 80.9178 -162.7439 -42.9429 25.4804 -93.5505 144.7192 48.8687 169.584 -71.3518 153.1882 37.024 -86.9929 25.4858 -90.6783 145.3048 141.9135 -40.203 -99.3251 78.5584 16.8698 -165.2467 177.8279 -2.5219 -0.1009 179.5493 -177.8875 2.8859 0.022 -179.2045 0.1071 179.7266 -179.5419 0.0776 0.051 -179.8857 179.2681 -0.6685 -0.0327 179.7499 -179.6511 0.1316 -0.0455 -179.8282 179.8911 0.1084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 42 1.00e+00 60 F Berny optimization. local minimum Step number 2 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00212 0.00325 0.00408 0.00504 0.00605 0.00705 0.00862 0.00900 0.01290 0.01418 0.01682 0.01791 0.01820 0.01856 0.02020 0.02122 0.02471 0.02518 0.02679 0.02892 0.03007 0.03297 0.03891 0.04261 0.04292 0.04306 0.04363 0.04428 0.04553 0.04596 0.05088 0.05201 0.05606 0.05658 0.06399 0.06895 0.08101 0.08238 0.08925 0.09049 0.09465 0.09588 0.10190 0.10285 0.10615 0.11078 0.11312 0.11575 0.11670 0.11870 0.12180 0.12503 0.12562 0.12910 0.13467 0.14209 0.14707 0.15149 0.15393 0.16825 0.16987 0.18577 0.18762 0.19066 0.19281 0.19564 0.19934 0.20075 0.20142 0.20788 0.21870 0.22225 0.24339 0.24702 0.25633 0.26294 0.27211 0.27631 0.27753 0.28815 0.30447 0.30495 0.31163 0.31793 0.32088 0.33160 0.33863 0.34284 0.34368 0.34822 0.34934 0.34984 0.35092 0.35167 0.35344 0.35393 0.35454 0.35696 0.35859 0.35878 0.36217 0.36319 0.36520 0.36589 0.37687 0.39429 0.40904 0.42246 0.42783 0.42985 0.44494 0.46084 0.47819 0.48025 0.48138 0.52183 0.59113 0.66388 0.85553 -5.80638106e-10 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.56911 2.50512 2.48372 2.72494 2.85199 2.56448 2.28774 2.68693 2.71904 2.84627 2.86628 1.85369 2.69277 2.67147 3.59737 2.05648 2.05667 2.05672 2.05713 2.05726 2.05893 2.86230 3.41468 2.05827 2.05486 2.05611 2.69249 2.06775 2.75443 1.91173 2.06295 2.07107 2.85766 2.62749 2.63129 2.62766 2.04927 2.62194 2.04658 2.62272 2.04594 2.62856 2.04625 2.04537 2.13569 2.21052 1.93682 2.04786 2.14935 2.07099 2.03822 2.17358 2.06915 1.90709 1.86922 1.93359 1.85525 1.91751 1.97831 2.06521 2.02408 1.88083 1.92066 1.94653 1.88945 1.86829 2.01470 1.82288 1.90701 1.91163 1.91473 1.90610 1.91140 1.91291 1.90784 1.89794 1.94602 1.90400 1.90710 1.90050 1.80028 1.93816 1.95086 1.93874 1.91494 1.91832 1.97280 1.85497 1.93515 1.85704 1.91733 1.92383 2.04720 1.90701 1.95817 1.86427 1.94222 1.98364 1.86326 1.89649 1.90907 1.97381 1.60134 2.09631 2.11188 2.07441 2.10764 2.08473 2.09080 2.10454 2.07867 2.09990 2.09515 2.09138 2.09664 2.09861 2.09106 2.09351 2.08601 2.09880 2.09837 0.19656 -3.13293 -2.92395 0.02974 0.33057 -2.82913 -0.03420 3.12646 -0.19095 2.87752 3.12982 -0.08488 -1.71885 0.35187 2.34783 1.23250 -2.97997 -0.98401 -0.34655 2.86360 0.83192 2.83459 -1.28306 -0.81615 -2.82780 1.30857 1.09141 -3.10453 -1.00420 3.12857 -1.06737 1.03296 -1.04650 1.04074 3.14107 -3.12010 -1.04307 1.05263 1.05426 3.13130 -1.05620 -1.01830 1.05873 -3.12876 -3.09871 -0.84552 1.06632 -2.96367 -0.95415 1.29904 1.56344 -2.61801 -0.47341 -2.09206 2.03010 -0.01606 -2.81458 -0.78394 1.30687 -0.73664 1.29400 -2.89837 1.41257 -2.83997 -0.74916 0.44344 -1.63410 2.52452 0.85390 2.96089 -1.24427 2.67138 0.64394 -1.52054 0.44262 -1.58483 2.53388 2.47709 -0.70155 -1.73320 1.37134 0.29476 -2.88388 3.10343 -0.04424 -0.00190 3.13362 -3.10448 0.05050 0.00052 -3.12769 0.00190 3.13682 -3.13359 0.00133 0.00086 -3.13969 3.12890 -0.01165 -0.00050 3.13729 -3.13540 0.00239 -0.00087 -3.13866 3.13968 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00003 0.00016 0.00017 0.00016 0.00016 0.00017 0.00016 0.00016 0.00017 0.00016 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00008 0.00002 0.00007 0.00002 0.00007 0.00002 0.00007 0.00007 0.00007 -0.00008 -0.00008 -0.00008 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00003 -0.00002 -0.00003 0.00007 0.00007 0.00007 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00006 0.00006 0.00006 -0.00027 -0.00026 -0.00027 -0.00027 -0.00027 -0.00026 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 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 0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 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0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00015 0.00009 0.00018 0.00012 0.00016 0.00010 0.00029 0.00026 0.00028 -0.00028 -0.00029 -0.00028 -0.00008 -0.00009 -0.00009 -0.00008 -0.00009 -0.00009 -0.00006 -0.00008 -0.00007 0.00022 0.00023 0.00022 -0.00013 -0.00014 -0.00014 0.00027 0.00027 0.00027 0.00032 0.00032 0.00032 -0.00029 -0.00028 -0.00031 -0.00030 -0.00030 -0.00029 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -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 2.56912 2.50512 2.48372 2.72493 2.85199 2.56448 2.28774 2.68693 2.71904 2.84627 2.86628 1.85370 2.69278 2.67149 3.59734 2.05648 2.05667 2.05672 2.05713 2.05726 2.05893 2.86229 3.41468 2.05827 2.05487 2.05611 2.69249 2.06775 2.75444 1.91174 2.06295 2.07107 2.85766 2.62749 2.63129 2.62766 2.04927 2.62194 2.04658 2.62272 2.04594 2.62857 2.04625 2.04537 2.13568 2.21051 1.93683 2.04787 2.14935 2.07099 2.03822 2.17358 2.06915 1.90709 1.86922 1.93358 1.85525 1.91750 1.97832 2.06522 2.02408 1.88081 1.92065 1.94652 1.88945 1.86827 2.01471 1.82289 1.90701 1.91163 1.91472 1.90610 1.91140 1.91291 1.90783 1.89795 1.94602 1.90400 1.90710 1.90050 1.80027 1.93815 1.95088 1.93875 1.91492 1.91833 1.97281 1.85495 1.93516 1.85703 1.91733 1.92384 2.04720 1.90701 1.95813 1.86425 1.94223 1.98364 1.86327 1.89650 1.90907 1.97385 1.60132 2.09632 2.11187 2.07441 2.10764 2.08474 2.09080 2.10454 2.07867 2.09990 2.09515 2.09138 2.09664 2.09861 2.09106 2.09351 2.08601 2.09880 2.09837 0.19652 -3.13296 -2.92399 0.02972 0.33059 -2.82912 -0.03425 3.12641 -0.19092 2.87757 3.12985 -0.08485 -1.71883 0.35186 2.34784 1.23252 -2.97997 -0.98399 -0.34656 2.86359 0.83191 2.83458 -1.28307 -0.81615 -2.82780 1.30857 1.09142 -3.10452 -1.00420 3.12858 -1.06736 1.03297 -1.04650 1.04075 3.14108 -3.12010 -1.04306 1.05264 1.05426 3.13130 -1.05619 -1.01830 1.05874 -3.12875 -3.09856 -0.84542 1.06650 -2.96355 -0.95399 1.29914 1.56373 -2.61775 -0.47314 -2.09234 2.02981 -0.01634 -2.81466 -0.78403 1.30678 -0.73671 1.29391 -2.89846 1.41251 -2.84005 -0.74923 0.44366 -1.63387 2.52474 0.85376 2.96074 -1.24440 2.67165 0.64421 -1.52027 0.44294 -1.58451 2.53420 2.47680 -0.70183 -1.73351 1.37105 0.29446 -2.88417 3.10346 -0.04421 -0.00189 3.13363 -3.10450 0.05049 0.00051 -3.12768 0.00190 3.13682 -3.13360 0.00132 0.00087 -3.13969 3.12890 -0.01166 -0.00050 3.13729 -3.13540 0.00239 -0.00087 -3.13866 3.13969 0.00189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001784 0.000407 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.546524e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 4 4 7 9 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 22 22 22 32 32 33 33 34 34 35 35 37 37 39 2 6 7 3 9 5 8 5 6 10 14 30 21 23 24 11 12 13 15 16 17 19 24 26 28 20 23 27 22 25 29 31 32 33 34 35 36 37 38 39 40 39 41 42 1.3595 1.3257 1.3143 1.442 1.5092 1.3571 1.2106 1.4219 1.4389 1.5062 1.5168 0.9809 1.425 1.4137 1.9036 1.0882 1.0883 1.0884 1.0886 1.0887 1.0895 1.5147 1.807 1.0892 1.0874 1.088 1.4248 1.0942 1.4576 1.0116 1.0917 1.096 1.5122 1.3904 1.3924 1.3905 1.0844 1.3875 1.083 1.3879 1.0827 1.391 1.0828 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 1 2 2 2 21 21 23 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 24 24 26 18 18 18 20 20 23 9 9 22 21 21 21 29 29 31 9 9 22 22 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 23 24 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 30 21 23 24 23 24 24 11 12 13 12 13 13 15 16 17 16 17 17 24 26 28 26 28 28 20 23 27 23 27 27 22 25 25 29 31 32 31 32 32 19 18 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 122.3658 126.6532 110.9718 117.334 123.1487 118.659 116.7812 124.5368 118.5537 109.2681 107.0984 110.7863 106.2982 109.8651 113.3489 118.328 115.971 107.7634 110.0455 111.528 108.2573 107.045 115.4339 104.4431 109.2637 109.5281 109.7057 109.2112 109.5152 109.6018 109.3109 108.7442 111.4986 109.0914 109.2689 108.8907 103.1487 111.0482 111.7761 111.0815 109.7179 109.9117 113.0334 106.2819 110.876 106.4005 109.8547 110.2274 117.2958 109.2639 112.1948 106.8149 111.2808 113.6542 106.7572 108.6609 109.3816 113.0908 91.7498 120.1098 121.0017 118.8552 120.7587 119.4464 119.794 120.5813 119.0988 120.3154 120.0433 119.8272 120.1284 120.2416 119.8088 119.9495 119.5197 120.2521 120.2278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 6 6 7 7 2 7 2 6 1 1 9 9 1 1 1 3 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 2 23 23 24 24 2 21 24 2 21 23 24 24 24 26 26 26 28 28 28 19 26 28 18 20 27 9 9 9 25 25 25 21 21 29 29 31 31 22 22 34 34 22 22 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 2 2 2 2 6 6 7 7 3 3 3 3 9 9 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 23 23 23 24 24 24 19 19 19 19 19 19 19 19 19 24 24 24 23 23 23 22 22 22 22 22 22 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 3 9 3 9 4 4 30 30 5 8 5 8 21 23 24 21 23 24 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 22 25 22 25 22 25 19 19 19 18 18 18 20 23 27 20 23 27 20 23 27 9 9 9 9 9 9 29 31 32 29 31 32 33 34 33 34 33 34 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 11.2622 -179.5035 -167.5302 1.7041 18.9402 -162.0973 -1.9596 179.1328 -10.9409 164.8699 179.3256 -4.8635 -98.4827 20.1608 134.5208 70.6169 -170.7397 -56.3796 -19.856 164.0723 47.6657 162.4099 -73.5141 -46.7622 -162.0212 74.9754 62.5332 -177.8766 -57.5367 179.254 -61.1558 59.1842 -59.9602 59.63 179.9699 -178.7687 -59.7632 60.3111 60.4046 179.4101 -60.5156 -58.3446 60.6609 -179.2647 -177.5431 -48.4447 61.0958 -169.8058 -54.6689 74.4295 89.5786 -150.0009 -27.1247 -119.866 116.3161 -0.92 -161.2635 -44.9164 74.8783 -42.2062 74.1409 -166.0644 80.9344 -162.7184 -42.9237 25.4074 -93.6268 144.6443 48.9246 169.6464 -71.2912 153.0587 36.8948 -87.1206 25.3601 -90.8039 145.1808 141.9269 -40.1961 -99.305 78.5721 16.8886 -165.2343 177.8137 -2.5345 -0.1087 179.5431 -177.8737 2.8935 0.0295 -179.2033 0.1091 179.7266 -179.5415 0.0759 0.0495 -179.8912 179.2729 -0.6677 -0.0286 179.7535 -179.6449 0.1372 -0.0499 -179.8321 179.8907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2398999999999 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7.726522 7.004801 6.333104 7.267992 7.830875 5.811863 6.049792 5.846578 3.878805 3.389282 3.390400 2.147409 4.283163 2.149937 4.287207 1.082365 2.476619 2.476470 0.000000 0.4956607 0.1528838 0.1408951 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 6.62D-14 1.00D-09 XBig12= 1.39D-01 9.47D-02. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 6.62D-14 1.00D-09 XBig12= 2.87D-02 3.18D-02. 123 vectors produced by pass 2 Test12= 6.62D-14 1.00D-09 XBig12= 8.87D-04 3.34D-03. 123 vectors produced by pass 3 Test12= 6.62D-14 1.00D-09 XBig12= 1.50D-05 3.02D-04. 123 vectors produced by pass 4 Test12= 6.62D-14 1.00D-09 XBig12= 1.71D-07 2.72D-05. 123 vectors produced by pass 5 Test12= 6.62D-14 1.00D-09 XBig12= 1.29D-09 2.13D-06. 113 vectors produced by pass 6 Test12= 6.62D-14 1.00D-09 XBig12= 6.91D-12 1.33D-07. 30 vectors produced by pass 7 Test12= 6.62D-14 1.00D-09 XBig12= 2.97D-14 9.36D-09. 10 vectors produced by pass 8 Test12= 6.62D-14 1.00D-09 XBig12= 2.09D-15 3.26D-09. 10 vectors produced by pass 9 Test12= 6.62D-14 1.00D-09 XBig12= 1.78D-15 2.86D-09. 10 vectors produced by pass 10 Test12= 6.62D-14 1.00D-09 XBig12= 2.53D-15 6.26D-09. 8 vectors produced by pass 11 Test12= 6.62D-14 1.00D-09 XBig12= 1.38D-15 3.28D-09. 8 vectors produced by pass 12 Test12= 6.62D-14 1.00D-09 XBig12= 2.16D-15 4.26D-09. 8 vectors produced by pass 13 Test12= 6.62D-14 1.00D-09 XBig12= 2.36D-15 3.09D-09. 7 vectors produced by pass 14 Test12= 6.62D-14 1.00D-09 XBig12= 1.24D-15 2.60D-09. 7 vectors produced by pass 15 Test12= 6.62D-14 1.00D-09 XBig12= 2.03D-15 2.29D-09. 7 vectors produced by pass 16 Test12= 6.62D-14 1.00D-09 XBig12= 3.65D-15 4.91D-09. 7 vectors produced by pass 17 Test12= 6.62D-14 1.00D-09 XBig12= 1.79D-15 3.05D-09. 7 vectors produced by pass 18 Test12= 6.62D-14 1.00D-09 XBig12= 2.41D-15 2.69D-09. 4 vectors produced by pass 19 Test12= 6.62D-14 1.00D-09 XBig12= 6.15D-16 1.42D-09. 4 vectors produced by pass 20 Test12= 6.62D-14 1.00D-09 XBig12= 1.54D-15 2.14D-09. 4 vectors produced by pass 21 Test12= 6.62D-14 1.00D-09 XBig12= 8.43D-16 1.63D-09. 2 vectors produced by pass 22 Test12= 6.62D-14 1.00D-09 XBig12= 6.18D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 984 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 6 6 6 8 8 8 8 6 6 1 1 1 6 1 1 1 6 6 1 7 6 8 16 1 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 0.000017705 0.000001591 -0.000016353 -0.000008171 0.000002261 0.000006969 -0.000002775 0.000010387 -0.000003808 -0.000002734 -0.000002771 0.000004863 0.000004000 0.000004559 -0.000003522 -0.000008964 0.000005035 0.000010954 -0.000009062 0.000006929 -0.000004904 -0.000005110 -0.000019673 0.000006002 -0.000000404 0.000005838 -0.000000555 -0.000005677 0.000006526 -0.000004398 0.000010847 0.000000128 0.000001511 -0.000001573 -0.000011852 0.000000074 -0.000008164 0.000008624 0.000005235 -0.000002124 0.000005979 0.000007447 -0.000002680 0.000000511 0.000000917 -0.000000471 -0.000001628 -0.000001532 -0.000001888 -0.000003765 -0.000007104 0.000005951 -0.000001835 0.000003731 0.000008472 -0.000007671 0.000011731 -0.000004876 0.000000970 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18 19 21 22 23 24 32 33 34 35 37 39 C C C C O O O O C C C C C N C O S C C C C C C 0.426655 -0.361143 0.369678 0.224140 -0.254077 -0.249767 -0.009354 -0.398568 0.261864 0.094431 0.086657 0.089161 0.199158 -0.070604 0.058146 -0.393878 -0.114744 0.202710 -0.083627 -0.067215 0.003899 0.009265 -0.022788 -0.00000 -19.62270 -14.75375 -10.70327 -10.68738 -10.68464 -10.67738 -10.60544 -10.57005 -10.56929 -10.55574 -10.54828 -10.54181 -10.54142 -10.54104 -10.54045 -10.53956 -10.53937 -10.53712 -8.25526 -6.17470 -6.17296 -6.16957 -1.29076 -1.24605 -1.21706 -1.19609 -1.15267 -1.03974 -0.96480 -0.93751 -0.90342 -0.90239 -0.86332 -0.84356 -0.82798 -0.81207 -0.77961 -0.76848 -0.74311 -0.71323 -0.69700 -0.68874 -0.67236 -0.66024 -0.65244 -0.62808 -0.60787 -0.59642 -0.58620 -0.58065 -0.56561 -0.55489 -0.55206 -0.54300 -0.53220 -0.52726 -0.51607 -0.51302 -0.50137 -0.49609 -0.49314 -0.48725 -0.48385 -0.48057 -0.47149 -0.46779 -0.46417 -0.45812 -0.45086 -0.44646 -0.42968 -0.42218 -0.41985 -0.40250 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23.37641 23.65837 32.67792 44.14201 44.16102 44.51541 44.55048 44.59553 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 C C C C O O O O C C H H H C H H H C C H N C O S H H H H H H H C C C C H C H C H H H 0.426541 -0.361146 0.369720 0.224136 -0.254056 -0.249747 -0.401413 -0.398640 0.261989 -0.401483 0.166386 0.165724 0.163807 -0.437840 0.174587 0.177684 0.172245 -0.259731 -0.147354 0.171204 -0.325329 -0.281042 -0.393812 -0.114782 0.254562 0.170844 0.175099 0.178175 0.174181 0.392078 0.165252 0.202633 -0.251184 -0.231385 -0.159147 0.167602 -0.153543 0.164079 -0.185950 0.163080 0.162826 0.163147 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 308.815 2.735 231.854 -5.883 6.596 291.209 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2853 4.7221 0.5277 5.7767 -156.5364 -130.6240 -122.3542 -4.8266 6.1394 -3.1581 -20.0315 5.8809 14.1507 -4.8266 6.1394 -3.1581 67.4365 60.4211 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AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;32;33;34;35;37;39;21;5;6;7;8;23;24;11;12;13;15;16;17;20;25;26;27;28;29;30;31;36;38;40;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0O0S0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2478,.8414,-1.8931;-.7219,.413,-1.042;-2.0204,.1346,-1.604;-1.3854,1.5439,-3.422;-2.2326,.5376,-2.8823;-.0142,1.2124,-3.1385;1.534,.9291,-1.6369;-2.8919,-.49,-1.0419;-.4452,-.003,.3821;-1.5323,1.49,-4.92;-2.5612,1.7215,-5.1884;-.8695,2.2222,-5.3772;-1.2785,.494,-5.278;-1.7197,2.9014,-2.8337;-1.073,3.6556,-3.2785;-2.7562,3.1383,-3.0674;-1.5911,2.9103,-1.7518;-.4977,1.6867,2.4414;.6461,1.804,1.4555;1.5995,2.0198,1.9333;-.3502,-1.4223,.4666;-.1392,-2.0006,1.7878;.7819,.5228,.847;-1.7596,.7966,1.5031;-1.1387,-1.8386,-.0113;-.1969,1.1246,3.3246;.4306,2.5623,.6967;-.8787,2.6619,2.7352;-.5616,-3.0069,1.7632;1.6724,.6585,-.7043;-.6884,-1.446,2.5571;1.3175,-2.0969,2.1823;1.7025,-1.8485,3.4951;2.2874,-2.4756,1.2578;3.0316,-1.9772,3.8828;.9562,-1.5458,4.2213;3.615,-2.6036,1.6399;1.994,-2.6573,.2312;3.9925,-2.3552,2.9554;3.3154,-1.7758,4.908;4.3593,-2.8972,.9102;5.0287,-2.4525,3.2526; Gaussian 16 GINC-C301-015 MDIXON21 Title Card Required ES64L-G16RevC.01 RM062X def2TZVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2TZVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2398999999999 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;32;33;34;35;37;39;21;5;6;7;8;23;24;11;12;13;15;16;17;20;25;26;27;28;29;30;31;36;38;40;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0O0S0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2478,.8414,-1.8931;-.7219,.413,-1.042;-2.0204,.1346,-1.604;-1.3854,1.5439,-3.422;-2.2326,.5376,-2.8823;-.0142,1.2124,-3.1385;1.534,.9291,-1.6369;-2.8919,-.49,-1.0419;-.4452,-.003,.3821;-1.5323,1.49,-4.92;-2.5612,1.7215,-5.1884;-.8695,2.2222,-5.3772;-1.2785,.494,-5.278;-1.7197,2.9014,-2.8337;-1.073,3.6556,-3.2785;-2.7562,3.1383,-3.0674;-1.5911,2.9103,-1.7518;-.4977,1.6867,2.4414;.6461,1.804,1.4555;1.5995,2.0198,1.9333;-.3502,-1.4223,.4666;-.1392,-2.0006,1.7878;.7819,.5228,.847;-1.7596,.7966,1.5031;-1.1387,-1.8386,-.0113;-.1969,1.1246,3.3246;.4306,2.5623,.6967;-.8787,2.6619,2.7352;-.5616,-3.0069,1.7632;1.6724,.6585,-.7043;-.6884,-1.446,2.5571;1.3175,-2.0969,2.1823;1.7025,-1.8485,3.4951;2.2874,-2.4756,1.2578;3.0316,-1.9772,3.8828;.9562,-1.5458,4.2213;3.615,-2.6036,1.6399;1.994,-2.6573,.2312;3.9925,-2.3552,2.9554;3.3154,-1.7758,4.908;4.3593,-2.8972,.9102;5.0287,-2.4525,3.2526; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 4 4 7 9 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 22 22 22 32 32 33 33 34 34 35 35 37 37 39 2 6 7 3 9 5 8 5 6 10 14 30 21 23 24 11 12 13 15 16 17 19 24 26 28 20 23 27 22 25 29 31 32 33 34 35 36 37 38 39 40 39 41 42 1.3595 1.3257 1.3143 1.442 1.5092 1.3571 1.2106 1.4219 1.4389 1.5062 1.5168 0.9809 1.425 1.4137 1.9036 1.0882 1.0883 1.0884 1.0886 1.0887 1.0895 1.5147 1.807 1.0892 1.0874 1.088 1.4248 1.0942 1.4576 1.0116 1.0917 1.096 1.5122 1.3904 1.3924 1.3905 1.0844 1.3875 1.083 1.3879 1.0827 1.391 1.0828 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 1 2 2 2 21 21 23 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 24 24 26 18 18 18 20 20 23 9 9 22 21 21 21 29 29 31 9 9 22 22 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 23 24 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 30 21 23 24 23 24 24 11 12 13 12 13 13 15 16 17 16 17 17 24 26 28 26 28 28 20 23 27 23 27 27 22 25 25 29 31 32 31 32 32 19 18 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 122.3658 126.6532 110.9718 117.334 123.1487 118.659 116.7812 124.5368 118.5537 109.2681 107.0984 110.7863 106.2982 109.8651 113.3489 118.328 115.971 107.7634 110.0455 111.528 108.2573 107.045 115.4339 104.4431 109.2637 109.5281 109.7057 109.2112 109.5152 109.6018 109.3109 108.7442 111.4986 109.0914 109.2689 108.8907 103.1487 111.0482 111.7761 111.0815 109.7179 109.9117 113.0334 106.2819 110.876 106.4005 109.8547 110.2274 117.2958 109.2639 112.1948 106.8149 111.2808 113.6542 106.7572 108.6609 109.3816 113.0908 91.7498 120.1098 121.0017 118.8552 120.7587 119.4464 119.794 120.5813 119.0988 120.3154 120.0433 119.8272 120.1284 120.2416 119.8088 119.9495 119.5197 120.2521 120.2278 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 6 6 7 7 2 7 2 6 1 1 9 9 1 1 1 3 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 2 23 23 24 24 2 21 24 2 21 23 24 24 24 26 26 26 28 28 28 19 26 28 18 20 27 9 9 9 25 25 25 21 21 29 29 31 31 22 22 34 34 22 22 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 41 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 2 2 2 2 6 6 7 7 3 3 3 3 9 9 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 23 23 23 24 24 24 19 19 19 19 19 19 19 19 19 24 24 24 23 23 23 22 22 22 22 22 22 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 39 3 9 3 9 4 4 30 30 5 8 5 8 21 23 24 21 23 24 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 22 25 22 25 22 25 19 19 19 18 18 18 20 23 27 20 23 27 20 23 27 9 9 9 9 9 9 29 31 32 29 31 32 33 34 33 34 33 34 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 42 11.2622 -179.5035 -167.5302 1.7041 18.9402 -162.0973 -1.9596 179.1328 -10.9409 164.8699 179.3256 -4.8635 -98.4827 20.1608 134.5208 70.6169 -170.7397 -56.3796 -19.856 164.0723 47.6657 162.4099 -73.5141 -46.7622 -162.0212 74.9754 62.5332 -177.8766 -57.5367 179.254 -61.1558 59.1842 -59.9602 59.63 179.9699 -178.7687 -59.7632 60.3111 60.4046 179.4101 -60.5156 -58.3446 60.6609 -179.2647 -177.5431 -48.4447 61.0958 -169.8058 -54.6689 74.4295 89.5786 -150.0009 -27.1247 -119.866 116.3161 -0.92 -161.2635 -44.9164 74.8783 -42.2062 74.1409 -166.0644 80.9344 -162.7184 -42.9237 25.4074 -93.6268 144.6443 48.9246 169.6464 -71.2912 153.0587 36.8948 -87.1206 25.3601 -90.8039 145.1808 141.9269 -40.1961 -99.305 78.5721 16.8886 -165.2343 177.8137 -2.5345 -0.1087 179.5431 -177.8737 2.8935 0.0295 -179.2033 0.1091 179.7266 -179.5415 0.0759 0.0495 -179.8912 179.2729 -0.6677 -0.0286 179.7535 -179.6449 0.1372 -0.0499 -179.8321 179.8907 0.1085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00188 0.00214 0.00326 0.00399 0.00508 0.00605 0.00707 0.00878 0.00904 0.01303 0.01417 0.01684 0.01791 0.01822 0.01859 0.02029 0.02122 0.02473 0.02519 0.02679 0.02892 0.03007 0.03298 0.03893 0.04262 0.04292 0.04307 0.04365 0.04429 0.04553 0.04596 0.05088 0.05200 0.05607 0.05674 0.06399 0.06903 0.08103 0.08239 0.08930 0.09057 0.09468 0.09592 0.10194 0.10286 0.10616 0.11078 0.11316 0.11583 0.11675 0.11878 0.12180 0.12505 0.12563 0.12909 0.13475 0.14207 0.14707 0.15147 0.15394 0.16827 0.16988 0.18586 0.18763 0.19066 0.19281 0.19563 0.19953 0.20084 0.20146 0.20789 0.21885 0.22229 0.24369 0.24699 0.25648 0.26396 0.27230 0.27635 0.27765 0.28815 0.30449 0.30504 0.31166 0.31801 0.32100 0.33177 0.33862 0.34289 0.34373 0.34825 0.34936 0.35006 0.35096 0.35173 0.35347 0.35398 0.35459 0.35704 0.35860 0.35887 0.36219 0.36323 0.36520 0.36596 0.37695 0.39452 0.40919 0.42248 0.42788 0.42994 0.44612 0.46088 0.47822 0.48027 0.48138 0.52182 0.59111 0.66384 0.85560 Angle between quadratic step and forces= 65.43 degrees. 1 2 0.00036732 0.00000005 0.00000003 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.56911 2.50512 2.48372 2.72494 2.85199 2.56448 2.28774 2.68693 2.71904 2.84627 2.86628 1.85369 2.69277 2.67147 3.59737 2.05648 2.05667 2.05672 2.05713 2.05726 2.05893 2.86230 3.41468 2.05827 2.05486 2.05611 2.69249 2.06775 2.75443 1.91173 2.06295 2.07107 2.85766 2.62749 2.63129 2.62766 2.04927 2.62194 2.04658 2.62272 2.04594 2.62856 2.04625 2.04537 2.13569 2.21052 1.93682 2.04786 2.14935 2.07099 2.03822 2.17358 2.06915 1.90709 1.86922 1.93359 1.85525 1.91751 1.97831 2.06521 2.02408 1.88083 1.92066 1.94653 1.88945 1.86829 2.01470 1.82288 1.90701 1.91163 1.91473 1.90610 1.91140 1.91291 1.90784 1.89794 1.94602 1.90400 1.90710 1.90050 1.80028 1.93816 1.95086 1.93874 1.91494 1.91832 1.97280 1.85497 1.93515 1.85704 1.91733 1.92383 2.04720 1.90701 1.95817 1.86427 1.94222 1.98364 1.86326 1.89649 1.90907 1.97381 1.60134 2.09631 2.11188 2.07441 2.10764 2.08473 2.09080 2.10454 2.07867 2.09990 2.09515 2.09138 2.09664 2.09861 2.09106 2.09351 2.08601 2.09880 2.09837 0.19656 -3.13293 -2.92395 0.02974 0.33057 -2.82913 -0.03420 3.12646 -0.19095 2.87752 3.12982 -0.08488 -1.71885 0.35187 2.34783 1.23250 -2.97997 -0.98401 -0.34655 2.86360 0.83192 2.83459 -1.28306 -0.81615 -2.82780 1.30857 1.09141 -3.10453 -1.00420 3.12857 -1.06737 1.03296 -1.04650 1.04074 3.14107 -3.12010 -1.04307 1.05263 1.05426 3.13130 -1.05620 -1.01830 1.05873 -3.12876 -3.09871 -0.84552 1.06632 -2.96367 -0.95415 1.29904 1.56344 -2.61801 -0.47341 -2.09206 2.03010 -0.01606 -2.81458 -0.78394 1.30687 -0.73664 1.29400 -2.89837 1.41257 -2.83997 -0.74916 0.44344 -1.63410 2.52452 0.85390 2.96089 -1.24427 2.67138 0.64394 -1.52054 0.44262 -1.58483 2.53388 2.47709 -0.70155 -1.73320 1.37134 0.29476 -2.88388 3.10343 -0.04424 -0.00190 3.13362 -3.10448 0.05050 0.00052 -3.12769 0.00190 3.13682 -3.13359 0.00133 0.00086 -3.13969 3.12890 -0.01165 -0.00050 3.13729 -3.13540 0.00239 -0.00087 -3.13866 3.13968 0.00189 0.00000 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-0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00013 0.00008 0.00015 0.00010 0.00014 0.00009 0.00028 0.00025 0.00026 -0.00027 -0.00028 -0.00027 -0.00007 -0.00009 -0.00009 -0.00007 -0.00009 -0.00008 -0.00006 -0.00007 -0.00007 0.00021 0.00022 0.00021 -0.00013 -0.00014 -0.00013 0.00025 0.00025 0.00025 0.00029 0.00029 0.00028 -0.00023 -0.00021 -0.00024 -0.00023 -0.00024 -0.00022 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -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 2.56912 2.50512 2.48372 2.72493 2.85199 2.56448 2.28774 2.68692 2.71904 2.84627 2.86628 1.85370 2.69278 2.67149 3.59734 2.05648 2.05667 2.05672 2.05713 2.05726 2.05893 2.86229 3.41468 2.05827 2.05487 2.05611 2.69249 2.06775 2.75444 1.91174 2.06295 2.07107 2.85766 2.62749 2.63129 2.62766 2.04927 2.62194 2.04658 2.62272 2.04594 2.62857 2.04625 2.04537 2.13568 2.21051 1.93683 2.04787 2.14935 2.07099 2.03822 2.17358 2.06915 1.90709 1.86922 1.93358 1.85525 1.91750 1.97832 2.06522 2.02408 1.88082 1.92065 1.94652 1.88945 1.86827 2.01471 1.82289 1.90701 1.91163 1.91472 1.90610 1.91140 1.91291 1.90783 1.89795 1.94602 1.90400 1.90710 1.90050 1.80027 1.93815 1.95088 1.93875 1.91492 1.91833 1.97281 1.85495 1.93516 1.85703 1.91733 1.92384 2.04720 1.90701 1.95814 1.86425 1.94222 1.98364 1.86327 1.89650 1.90907 1.97385 1.60132 2.09632 2.11187 2.07441 2.10764 2.08474 2.09080 2.10454 2.07867 2.09990 2.09515 2.09138 2.09664 2.09861 2.09106 2.09351 2.08601 2.09880 2.09837 0.19652 -3.13296 -2.92399 0.02971 0.33059 -2.82912 -0.03426 3.12641 -0.19092 2.87756 3.12985 -0.08485 -1.71882 0.35187 2.34785 1.23253 -2.97997 -0.98399 -0.34656 2.86359 0.83191 2.83458 -1.28307 -0.81615 -2.82780 1.30857 1.09141 -3.10454 -1.00421 3.12857 -1.06737 1.03296 -1.04651 1.04074 3.14107 -3.12010 -1.04306 1.05264 1.05427 3.13130 -1.05619 -1.01830 1.05874 -3.12875 -3.09858 -0.84544 1.06648 -2.96357 -0.95401 1.29913 1.56372 -2.61776 -0.47315 -2.09233 2.02982 -0.01633 -2.81465 -0.78403 1.30679 -0.73671 1.29392 -2.89845 1.41252 -2.84004 -0.74923 0.44365 -1.63388 2.52473 0.85377 2.96075 -1.24440 2.67163 0.64419 -1.52029 0.44291 -1.58454 2.53417 2.47686 -0.70177 -1.73344 1.37111 0.29452 -2.88411 3.10346 -0.04421 -0.00189 3.13363 -3.10450 0.05049 0.00051 -3.12768 0.00190 3.13682 -3.13360 0.00132 0.00087 -3.13969 3.12890 -0.01166 -0.00050 3.13729 -3.13540 0.00239 -0.00087 -3.13866 3.13969 0.00189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001655 0.000367 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.350624e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 4 4 7 9 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 22 22 22 32 32 33 33 34 34 35 35 37 37 39 2 6 7 3 9 5 8 5 6 10 14 30 21 23 24 11 12 13 15 16 17 19 24 26 28 20 23 27 22 25 29 31 32 33 34 35 36 37 38 39 40 39 41 42 1.3595 1.3257 1.3143 1.442 1.5092 1.3571 1.2106 1.4219 1.4389 1.5062 1.5168 0.9809 1.425 1.4137 1.9036 1.0882 1.0883 1.0884 1.0886 1.0887 1.0895 1.5147 1.807 1.0892 1.0874 1.088 1.4248 1.0942 1.4576 1.0116 1.0917 1.096 1.5122 1.3904 1.3924 1.3905 1.0844 1.3875 1.083 1.3879 1.0827 1.391 1.0828 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 1 2 2 2 21 21 23 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 24 24 26 18 18 18 20 20 23 9 9 22 21 21 21 29 29 31 9 9 22 22 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 23 24 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 30 21 23 24 23 24 24 11 12 13 12 13 13 15 16 17 16 17 17 24 26 28 26 28 28 20 23 27 23 27 27 22 25 25 29 31 32 31 32 32 19 18 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 122.3658 126.6532 110.9718 117.334 123.1487 118.659 116.7812 124.5368 118.5537 109.2681 107.0984 110.7863 106.2982 109.8651 113.3489 118.328 115.971 107.7634 110.0455 111.528 108.2573 107.045 115.4339 104.4431 109.2637 109.5281 109.7057 109.2112 109.5152 109.6018 109.3109 108.7442 111.4986 109.0914 109.2689 108.8907 103.1487 111.0482 111.7761 111.0815 109.7179 109.9117 113.0334 106.2819 110.876 106.4005 109.8547 110.2274 117.2958 109.2639 112.1948 106.8149 111.2808 113.6542 106.7572 108.6609 109.3816 113.0908 91.7498 120.1098 121.0017 118.8552 120.7587 119.4464 119.794 120.5813 119.0988 120.3154 120.0433 119.8272 120.1284 120.2416 119.8088 119.9495 119.5197 120.2521 120.2278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 6 6 7 7 2 7 2 6 1 1 9 9 1 1 1 3 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 2 23 23 24 24 2 21 24 2 21 23 24 24 24 26 26 26 28 28 28 19 26 28 18 20 27 9 9 9 25 25 25 21 21 29 29 31 31 22 22 34 34 22 22 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 2 2 2 2 6 6 7 7 3 3 3 3 9 9 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 23 23 23 24 24 24 19 19 19 19 19 19 19 19 19 24 24 24 23 23 23 22 22 22 22 22 22 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 3 9 3 9 4 4 30 30 5 8 5 8 21 23 24 21 23 24 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 22 25 22 25 22 25 19 19 19 18 18 18 20 23 27 20 23 27 20 23 27 9 9 9 9 9 9 29 31 32 29 31 32 33 34 33 34 33 34 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 11.2622 -179.5035 -167.5302 1.7041 18.9402 -162.0973 -1.9596 179.1328 -10.9409 164.8699 179.3256 -4.8635 -98.4827 20.1608 134.5208 70.6169 -170.7397 -56.3796 -19.856 164.0723 47.6657 162.4099 -73.5141 -46.7622 -162.0212 74.9754 62.5332 -177.8766 -57.5367 179.254 -61.1558 59.1842 -59.9602 59.63 179.9699 -178.7687 -59.7632 60.3111 60.4046 179.4101 -60.5156 -58.3446 60.6609 -179.2647 -177.5431 -48.4447 61.0958 -169.8058 -54.6689 74.4295 89.5786 -150.0009 -27.1247 -119.866 116.3161 -0.92 -161.2635 -44.9164 74.8783 -42.2062 74.1409 -166.0644 80.9344 -162.7184 -42.9237 25.4074 -93.6268 144.6443 48.9246 169.6464 -71.2912 153.0587 36.8948 -87.1206 25.3601 -90.8039 145.1808 141.9269 -40.1961 -99.305 78.5721 16.8886 -165.2343 177.8137 -2.5345 -0.1087 179.5431 -177.8737 2.8935 0.0295 -179.2033 0.1091 179.7266 -179.5415 0.0759 0.0495 -179.8912 179.2729 -0.6677 -0.0286 179.7535 -179.6449 0.1372 -0.0499 -179.8321 179.8907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2TZVP (5D, 7F) 42 42 42 1.00e+00 60 F 0.000000 1.359516 0.000000 2.393303 1.441974 0.000000 2.344828 2.717214 2.386319 0.000000 2.687620 2.384190 1.357063 1.421860 0.000000 1.325650 2.352700 2.746119 1.438853 2.332851 0.000000 1.314330 2.389382 3.642179 3.476638 3.986375 2.175318 0.000000 3.514984 2.350375 1.210620 3.474350 2.208566 3.946527 4.685718 0.000000 2.523863 1.509206 2.538586 4.212798 3.760751 3.749357 2.976943 2.872471 0.000000 3.570923 4.105518 3.615426 1.506182 2.355755 2.356959 4.527171 4.561628 5.614516 0.000000 4.418603 4.720972 3.957139 2.129408 2.612980 3.308814 5.478265 4.711008 6.203354 1.088240 0.000000 3.910691 4.699824 4.463139 2.132833 3.304576 2.600509 4.630149 5.499152 6.188734 1.088345 1.774318 0.000000 3.729327 4.273173 3.765392 2.135094 2.579069 2.586865 4.621335 4.638551 5.742650 1.088368 1.777676 1.778710 0.000000 2.999830 3.224488 3.042642 1.516772 2.419296 2.419522 3.988520 4.010716 4.516705 2.525874 2.764991 2.766490 3.459049 0.000000 3.403466 3.954698 4.012412 2.139545 3.350226 2.666453 4.114024 5.049466 5.213410 2.756039 3.098962 2.549620 3.746516 1.088584 0.000000 3.959638 3.958239 3.421327 2.132371 2.659368 3.351505 5.033144 4.157600 5.206486 2.765338 2.558139 3.119912 3.750049 1.088657 1.773533 0.000000 2.771615 2.737807 2.812594 2.167708 2.705447 2.700466 3.701967 3.709158 3.788633 3.472541 3.763622 3.760010 4.286105 1.089537 1.776205 1.772094 0.000000 4.478729 3.715807 4.592714 5.931960 5.716016 5.620954 4.618998 4.754334 2.664414 7.436408 7.904041 7.845747 7.850002 5.549344 6.076621 6.128226 4.502848 0.000000 3.506919 3.169209 4.388315 5.290026 5.357926 4.678808 3.334215 4.900677 2.368224 6.744717 7.378017 7.011227 7.124641 5.019754 5.366055 5.814862 4.063931 1.514666 0.000000 4.225745 4.101600 5.400892 6.149367 6.330238 5.383239 3.733677 5.943343 3.267861 7.553570 8.253412 7.718769 7.912882 5.875169 6.081166 6.725317 4.955044 2.183505 1.088046 0.000000 3.324208 2.404674 3.082280 4.999083 4.312728 4.477890 3.674746 3.099163 1.424951 6.236506 6.837459 6.906629 6.126539 5.609015 6.350864 6.251151 5.023163 3.686167 3.518448 4.219079 0.000000 4.666473 3.764703 4.427408 6.423254 5.712681 5.882830 4.807372 4.226888 2.461703 7.688914 8.269677 8.348774 7.579370 6.919895 7.650634 7.538570 6.225217 3.761927 3.898949 4.382655 1.457583 0.000000 2.809834 2.417030 3.743104 4.895314 4.795356 4.122384 2.626903 4.253305 1.413683 6.288847 7.002830 6.659997 6.462374 5.046058 5.502273 5.889110 4.252631 2.352529 1.424806 2.022213 2.282529 2.846230 0.000000 3.945413 2.775196 3.187512 4.995494 4.418459 4.976365 4.552485 3.068281 1.903648 6.464424 6.802519 7.082567 6.804910 4.820694 5.613309 5.231272 3.884614 1.806973 2.608556 3.600705 2.825654 3.245193 2.639095 0.000000 3.556200 2.511190 2.684673 4.809905 3.884039 4.511437 4.176845 2.440197 2.001274 5.943907 6.442091 6.734657 5.761886 5.547144 6.392650 6.060191 5.078000 4.342207 4.313421 5.115333 1.011646 2.064467 3.162586 3.102141 0.000000 5.244258 4.455228 5.347482 6.863235 6.558502 6.466276 5.258381 5.379190 3.160931 8.360000 8.855319 8.796422 8.693210 6.587804 7.125576 7.173699 5.558906 1.089188 2.159993 2.442176 3.831216 3.483082 2.731015 2.422259 4.560211 0.000000 3.114772 2.995106 4.146550 4.614987 4.899098 4.090094 3.054601 4.835063 2.728883 6.045651 6.655215 6.220718 6.549483 4.147497 4.388397 4.965440 3.194241 2.161642 1.094208 1.786013 4.066874 4.725987 2.074952 2.926603 4.725664 3.060468 0.000000 5.099472 4.398808 5.149679 6.278331 6.156485 6.111396 5.285762 5.315424 3.581487 7.771921 8.154669 8.124270 8.310918 5.637074 6.098331 6.117350 4.549944 1.087387 2.167638 2.682718 4.701765 4.814913 3.301294 2.402794 5.278775 1.781985 2.424824 0.000000 5.369698 4.426160 4.830599 6.947989 6.077532 6.490715 5.607512 4.430974 3.308223 8.113534 8.641817 8.855697 7.896156 7.574946 8.370764 8.118771 6.959018 4.742789 4.969690 5.474223 2.058372 1.091668 3.886313 3.996176 2.201527 4.431715 5.756539 5.760256 0.000000 1.864503 2.430482 3.836761 4.185704 4.473010 3.012859 0.980932 4.718707 2.470250 5.360431 6.257891 5.544600 5.445582 4.590314 4.811096 5.598795 4.101022 3.957574 2.651422 2.968994 3.129195 4.069779 1.793858 4.082964 3.823433 4.465769 2.670032 4.727761 4.951248 0.000000 5.090527 4.051031 4.646173 6.721215 5.992201 6.321556 5.307522 4.326901 2.621474 8.077085 8.575159 8.743068 8.093280 7.001666 7.760720 7.544971 6.193415 3.140629 3.681949 4.199462 2.117840 1.095964 2.993742 2.699561 2.636964 2.727360 4.558469 4.116150 1.755784 4.543037 0.000000 5.136819 4.566734 5.518748 7.208935 6.722641 6.405946 4.877453 5.540445 3.276000 8.451603 9.162511 8.976801 8.313136 7.704974 8.284087 8.459404 7.000612 4.204514 4.024395 4.133836 2.485966 1.512210 2.988756 4.278123 3.303263 3.738485 4.970061 5.270213 2.129541 4.006299 2.141942 0.000000 6.195540 5.619405 6.617607 8.299957 7.864455 7.504756 5.837883 6.598343 4.208251 9.613697 10.311505 10.094692 9.557247 8.621237 9.158636 9.370954 7.811768 4.295280 4.314734 4.173019 3.683343 2.515865 3.671934 4.790740 4.512990 3.532234 5.376278 5.252091 3.076900 4.890882 2.599677 1.390408 0.000000 5.009059 4.763307 5.793041 7.179535 6.830070 6.182751 4.531955 6.004672 3.787813 8.275314 9.092730 8.721115 8.015655 7.855449 8.334384 8.698326 7.287515 5.146165 4.587792 4.597623 2.948290 2.528770 3.380201 5.210172 3.708708 4.837865 5.398412 6.212969 2.941887 3.748405 3.406442 1.392419 2.395979 0.000000 7.003980 6.637491 7.751583 9.234076 8.933262 8.291576 6.415363 7.845547 5.314225 10.504305 11.280390 10.890413 10.421365 9.564847 9.993057 10.391004 8.775299 5.287584 5.087256 4.672038 4.838943 3.800459 4.530727 6.026053 5.707445 4.511833 6.125690 6.174903 4.297021 5.462213 3.984777 2.417488 1.390497 2.773630 0.000000 6.602026 5.861369 6.754074 8.570236 8.060421 7.919378 6.385712 6.604841 4.368502 9.948467 10.563615 10.471938 9.969541 8.758421 9.349833 9.425920 7.875469 3.966239 4.355086 4.285128 3.977418 2.707144 3.961724 4.500148 4.731726 3.043845 5.438342 4.824968 3.237414 5.443620 2.341868 2.142825 1.084425 3.379185 2.146613 0.000000 5.974013 5.924700 7.055369 8.235825 8.031964 7.111058 5.248649 7.348450 4.983062 9.288975 10.172435 9.624916 9.022169 8.875631 9.238325 9.783723 8.307271 5.997069 5.317509 5.052200 4.300645 3.805207 4.293031 6.361413 5.090183 5.591882 6.141438 7.008541 4.197919 4.462121 4.549872 2.414478 2.769416 1.387471 2.400719 3.853822 0.000000 4.450107 4.292384 5.222835 6.512810 6.145399 5.510292 4.069872 5.494580 3.608038 7.494690 8.324464 7.966421 7.140878 7.354198 7.847190 8.187494 6.912590 5.474021 4.818633 4.992822 2.660114 2.721154 3.458596 5.257123 3.247036 5.354635 5.468589 6.543462 3.000099 3.460284 3.751354 2.139732 3.375162 1.083004 3.856575 4.270025 2.148236 0.000000 6.910082 6.772605 7.946162 9.208452 9.011051 8.118975 6.157933 8.176333 5.643405 10.360064 11.220168 10.678174 10.182861 9.683671 10.032479 10.582895 9.003300 6.063298 5.544991 5.090354 5.091547 4.308109 4.799603 6.717897 5.949598 5.458631 6.478477 6.996325 4.752514 5.278100 4.785027 2.796444 2.406673 2.409130 1.387884 3.387706 1.390976 3.392113 0.000000 7.906691 7.516257 8.632857 10.124573 9.839800 9.206693 7.302488 8.693991 6.145675 11.434859 12.194417 11.801818 11.402264 10.351897 10.760014 11.163358 9.507178 5.710818 5.644491 5.118629 5.769589 4.660512 5.309821 6.630760 6.636473 4.822495 6.699030 6.481162 5.141670 6.334287 4.654699 3.394740 2.145512 3.856265 1.082667 2.467833 3.384638 4.939182 2.146353 0.000000 6.224140 6.370803 7.497493 8.455301 8.344670 7.239375 5.395404 7.885731 5.633662 9.378122 10.315922 9.647761 9.032087 9.197461 9.486527 10.142905 8.730406 6.851849 6.015506 5.730616 4.954947 4.670121 4.949560 7.171946 5.674307 6.539354 6.729502 7.853084 4.995510 4.740125 5.504334 3.392806 3.852231 2.142730 3.383110 4.936634 1.082827 2.472438 2.147374 4.281332 0.000000 7.757933 7.728185 8.942533 10.082760 9.965170 8.928026 6.896072 9.221189 6.648589 11.197405 12.094627 11.450547 11.010657 10.547380 10.825683 11.480617 9.880555 6.952188 6.368255 5.788057 6.144611 5.390442 5.716189 7.726522 7.004801 6.333104 7.267992 7.830875 5.811863 6.049792 5.846578 3.878805 3.389282 3.390400 2.147409 4.283163 2.149937 4.287207 1.082365 2.476619 2.476470 0.000000 0.4956607 0.1528838 0.1408951 1 -1450.21785571 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.62D-14 1.00D-09 XBig12= 1.52D+02 3.85D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.62D-14 1.00D-09 XBig12= 1.81D+01 3.51D-01. 126 vectors produced by pass 2 Test12= 6.62D-14 1.00D-09 XBig12= 4.20D-01 4.54D-02. 126 vectors produced by pass 3 Test12= 6.62D-14 1.00D-09 XBig12= 5.05D-03 5.34D-03. 126 vectors produced by pass 4 Test12= 6.62D-14 1.00D-09 XBig12= 5.20D-05 8.28D-04. 126 vectors produced by pass 5 Test12= 6.62D-14 1.00D-09 XBig12= 5.06D-07 6.79D-05. 113 vectors produced by pass 6 Test12= 6.62D-14 1.00D-09 XBig12= 2.81D-09 4.55D-06. 26 vectors produced by pass 7 Test12= 6.62D-14 1.00D-09 XBig12= 1.25D-11 2.70D-07. 3 vectors produced by pass 8 Test12= 6.62D-14 1.00D-09 XBig12= 7.04D-14 1.57D-08. 3 vectors produced by pass 9 Test12= 6.62D-14 1.00D-09 XBig12= 1.44D-14 8.85D-09. 3 vectors produced by pass 10 Test12= 6.62D-14 1.00D-09 XBig12= 7.92D-15 6.28D-09. 3 vectors produced by pass 11 Test12= 6.62D-14 1.00D-09 XBig12= 3.76D-15 4.37D-09. 3 vectors produced by pass 12 Test12= 6.62D-14 1.00D-09 XBig12= 4.19D-15 4.22D-09. 3 vectors produced by pass 13 Test12= 6.62D-14 1.00D-09 XBig12= 8.18D-15 7.00D-09. 2 vectors produced by pass 14 Test12= 6.62D-14 1.00D-09 XBig12= 4.39D-15 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 915 with 129 vectors. Isotropic polarizability for W= 0.000000 295.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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5.24317 5.25644 5.27051 5.29172 5.31414 5.34072 5.34415 5.36217 5.36868 5.37705 5.40895 5.42911 5.43264 5.45068 5.52014 5.52257 5.56037 5.57213 5.58496 5.63101 5.64705 5.70470 5.76662 5.80222 5.82709 5.86312 5.87334 5.88630 5.90275 5.92403 5.92513 5.97438 6.03095 6.06410 6.14563 6.17402 6.18840 6.22449 6.29536 6.31695 6.36768 6.38330 6.40206 6.41837 6.57117 6.62594 6.63984 6.70978 6.72905 6.74385 6.79315 6.79539 6.81747 6.82570 6.85191 6.88723 6.94834 6.96334 6.99309 7.03293 7.07112 7.14386 7.23463 7.26031 7.28846 7.30381 7.35740 7.42105 7.47017 9.16016 9.48216 9.57051 19.63857 22.19926 22.44274 22.49000 22.55708 22.60799 22.66128 22.72493 22.79010 22.80197 22.86383 22.89296 22.93911 22.98020 23.34173 23.37641 23.65837 32.67792 44.14201 44.16102 44.51541 44.55048 44.59553 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 C C C C O O O O C C H H H C H H H C C H N C O S H H H H H H H C C C C H C H C H H H 0.426541 -0.361145 0.369720 0.224136 -0.254055 -0.249748 -0.401412 -0.398640 0.261989 -0.401483 0.166386 0.165724 0.163807 -0.437840 0.174587 0.177684 0.172245 -0.259731 -0.147354 0.171204 -0.325329 -0.281043 -0.393812 -0.114782 0.254562 0.170844 0.175099 0.178175 0.174181 0.392078 0.165252 0.202633 -0.251184 -0.231384 -0.159147 0.167602 -0.153543 0.164079 -0.185950 0.163080 0.162826 0.163147 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 14 18 19 21 22 23 24 32 33 34 35 37 39 C C C C O O O O C C C C C N C O S C C C C C C 0.426541 -0.361145 0.369720 0.224136 -0.254055 -0.249748 -0.009334 -0.398640 0.261989 0.094433 0.086676 0.089288 0.198949 -0.070767 0.058391 -0.393812 -0.114782 0.202633 -0.083582 -0.067305 0.003933 0.009283 -0.022802 0.00000 322.527 -6.301 244.853 4.772 -1.393 320.320 308.777 2.720 231.936 -5.860 6.608 291.165 -0.0018 -0.0008 0.0005 4.5436 5.6220 8.8491 21.0724 29.9763 39.0825 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0541 29.9532 38.9274 51.5939 60.9407 87.2072 122.4590 131.5064 147.9101 169.4207 171.5952 189.5550 213.8720 233.8710 251.6485 262.7775 300.9211 301.4126 338.6032 350.0652 377.3000 388.4171 399.4095 418.3386 431.6241 457.3595 484.0033 514.7595 522.0013 533.9867 564.2292 574.8838 594.5320 625.8470 632.7187 645.5045 661.0340 712.1406 724.5904 725.3434 732.9617 748.9662 763.8056 807.1874 835.0075 850.8558 882.9966 899.0976 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