Gaussian 16 GINC-EXP-2-47 CLIN7 TS E2-F2 ES64L-G16RevC.01 9-Jan-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 40 40 57 57 350 (6D, 7F) 6-31G(d,p) 114 114 114 114 114 114 114 114 114 C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] RmPW1PW91 6-31G(d,p) FTS # opt=(calcfc,ts,noeigen,maxstep=5,notrust) freq=noraman mpw1pw91/6-31g(d,p) 180.16049999999996 1 1 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;16;19;20;21;25;32;36;7;8;9;10;11;14;15;17;18;22;23;24;26;27;28;29;30;31;33;34;35;37;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0C0C0H0H0C0H0H0C0C0C0H0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1501,-1.552,-.3779;1.8559,-.168,-.3336;.6936,-2.1301,.9804;-.5917,-1.3262,1.3126;-.9795,-.5917,-.0154;-.2238,-1.4038,-1.0826;.4532,-3.1851,.8198;1.8279,-2.236,-.8947;-1.3996,-1.9989,1.6126;-.4485,-.6383,2.1516;1.4521,-2.1188,1.768;-2.6934,.9674,.7626;-1.302,1.669,.8775;-3.0747,.7203,1.7571;-3.429,1.6329,.3024;-.4328,.8555,-.1004;-1.3487,2.7298,.618;-.9188,1.608,1.9028;1.0696,1.0066,-.2006;-2.5055,-.3265,-.1032;1.5537,2.3897,-.5756;1.1256,3.1436,.0897;2.6371,2.499,-.5829;1.1893,2.6036,-1.587;2.0393,.5589,1.344;1.2178,.9524,1.9431;2.2904,-.4164,1.7547;2.8976,1.2217,1.3324;-.7169,1.2083,-1.1063;-.1734,-.9028,-2.0552;-.6525,-2.3984,-1.2447;3.2427,-.1692,-.9382;3.1394,-.4228,-1.9998;3.7674,.7833,-.8697;3.8595,-.9475,-.4799;-3.049,-.1643,-1.5315;-2.9031,-1.0732,-2.1243;-4.1245,.0358,-1.5;-2.5865,.6699,-2.073;-3.0438,-1.1624,.3559; g16 Output=CL_P02_sesqui_E2-F2.log nprocshared=16 mem=32GB chk=sesqui_E2-F2.chk # opt=(calcfc,ts,noeigen,maxstep=5,notrust) freq=noraman mpw1pw91/6-31 1/5=1,8=5,9=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=2,74=-7,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,8=5,9=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,8=5,9=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 TS E2-F2 Add virtual bond connecting atoms C25 and C2 Dist= 3.47D+00. Add virtual bond connecting atoms C25 and C19 Dist= 3.55D+00. Add virtual bond connecting atoms H27 and H11 Dist= 3.59D+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 R42 R43 R44 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 11 12 12 12 12 13 13 13 16 16 19 19 20 20 21 21 21 25 25 25 32 32 32 36 36 36 2 3 6 8 19 25 32 4 7 11 5 9 10 6 16 20 30 31 27 13 14 15 20 16 17 18 19 29 21 25 36 40 22 23 24 26 27 28 33 34 35 37 38 39 1.5542 1.5452 1.5512 1.0929 1.4198 1.8375 1.5128 1.5521 1.0939 1.0935 1.5663 1.0932 1.0944 1.5393 1.5494 1.5513 1.0953 1.0951 1.8976 1.5625 1.0933 1.0936 1.5682 1.5407 1.0931 1.0963 1.5132 1.1032 1.5126 1.878 1.5368 1.0952 1.0928 1.0889 1.0961 1.0902 1.0876 1.0845 1.0964 1.0896 1.0937 1.0948 1.0943 1.0969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 2 2 2 3 3 6 1 1 1 19 25 1 1 1 4 4 7 3 3 3 5 5 9 4 4 4 6 6 16 1 1 1 5 5 30 3 13 13 13 14 14 15 12 12 12 16 16 17 5 5 5 13 13 19 2 2 16 16 21 5 5 5 12 12 36 19 19 19 22 22 23 2 2 2 19 19 19 26 26 27 11 2 2 2 33 33 34 20 20 20 37 37 38 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 27 32 32 32 32 32 32 36 36 36 36 36 36 3 6 8 6 8 8 19 25 32 32 32 4 7 11 7 11 11 5 9 10 9 10 10 6 16 20 16 20 20 5 30 31 30 31 31 27 14 15 20 15 20 20 16 17 18 17 18 18 13 19 29 19 29 29 16 21 21 25 25 12 36 40 36 40 40 22 23 24 23 24 24 26 27 28 26 27 28 27 28 28 25 33 34 35 34 35 35 37 38 39 38 39 39 116.249 109.2798 106.8044 99.987 111.3899 113.2233 119.1981 115.064 113.8433 123.077 105.8837 103.8257 107.2626 115.1127 110.422 114.5146 105.5556 105.4549 110.6113 112.4115 109.7754 112.808 105.8446 102.6405 113.4018 111.8196 106.3532 122.2629 100.6225 99.8023 113.9729 109.1004 113.3838 112.9325 107.5822 108.0968 110.1881 110.8928 107.7179 106.6089 110.9519 110.5113 102.631 112.3517 110.7982 112.6903 111.5305 106.9199 105.0258 116.5657 104.9377 123.333 105.3439 99.4035 118.2601 123.7804 115.1821 115.7435 104.868 103.1613 114.7459 109.2262 112.5635 109.8361 107.2373 110.765 114.3236 107.5017 108.9447 107.268 107.7555 124.7027 90.746 108.119 88.6747 130.0582 104.7211 106.8625 112.4315 111.6834 134.8426 107.5027 114.5612 110.4937 107.9601 107.1154 108.9138 111.6226 109.8872 112.9524 107.3607 107.9276 106.8238 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 3 3 3 6 6 6 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 3 3 3 8 8 8 1 1 32 32 1 1 1 32 32 32 1 1 1 19 19 19 25 25 25 1 1 1 7 7 7 11 11 11 1 4 7 3 3 3 9 9 9 10 10 10 4 4 4 16 16 16 20 20 20 4 4 4 6 6 6 20 20 20 4 4 4 6 6 6 16 16 16 3 14 14 14 15 15 15 20 20 20 13 13 13 14 14 14 15 15 15 12 12 12 17 17 17 18 18 18 5 5 5 13 13 13 29 29 29 2 2 2 16 16 16 25 25 25 16 16 16 21 21 21 5 5 5 12 12 12 40 40 40 2 19 26 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 25 25 25 25 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 19 19 19 19 25 25 25 25 25 25 32 32 32 32 32 32 32 32 32 4 4 4 4 4 4 4 4 4 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 27 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 27 27 27 27 19 25 32 19 25 32 19 25 32 4 7 11 4 7 11 4 7 11 5 30 31 5 30 31 5 30 31 16 21 16 21 26 27 28 26 27 28 33 34 35 33 34 35 33 34 35 5 9 10 5 9 10 5 9 10 27 27 27 6 16 20 6 16 20 6 16 20 1 30 31 1 30 31 1 30 31 13 19 29 13 19 29 13 19 29 12 36 40 12 36 40 12 36 40 25 16 17 18 16 17 18 16 17 18 5 36 40 5 36 40 5 36 40 5 19 29 5 19 29 5 19 29 2 21 25 2 21 25 2 21 25 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 37 38 39 37 38 39 37 38 39 11 11 11 11 -78.7975 0.2052 122.686 33.3719 112.3747 -125.1445 156.1931 -124.8041 -2.3234 76.9329 -166.1456 -49.03 -40.4958 76.4257 -166.4587 -160.428 -43.5066 73.6091 -69.6901 51.4825 171.7364 52.8138 173.9864 -65.7597 171.4035 -67.4239 52.83 0.3028 -159.8812 156.7393 -3.4447 -70.6852 40.531 153.6753 162.6561 -86.1278 27.0166 62.8595 -177.1662 -53.7109 -94.7119 25.2623 148.7176 -169.7457 -49.7715 73.6838 13.17 131.7911 -110.1331 -101.5216 17.0996 135.1753 139.5114 -101.8675 16.2083 45.4159 -74.8364 163.4933 19.4988 -94.7987 152.2699 -99.6793 146.0233 33.0918 142.5493 28.2519 -84.6796 -44.4444 -166.0404 71.2562 74.8969 -46.6991 -169.4026 -170.7463 67.6577 -55.0458 -73.3591 67.0252 175.8367 174.5863 -45.0294 63.7822 46.1939 -173.4218 -64.6102 81.3369 -155.865 -35.4466 -156.5564 -33.7583 86.6602 -39.352 83.4462 -156.1354 17.7636 129.2373 -109.459 10.0653 -112.966 8.3378 127.862 8.0771 129.3808 -111.0949 19.8142 -104.4272 136.165 -100.8675 134.8911 15.4833 141.0957 16.8543 -102.5535 -33.4528 -170.4048 77.0599 -154.5246 68.5234 -44.0119 85.2059 -51.746 -164.2814 5.6806 167.5394 -69.6743 138.1963 -59.945 62.8413 -106.3393 55.5194 178.3057 -146.4382 -22.9051 96.6618 52.8278 176.3609 -64.0722 -75.5914 47.9417 167.5086 -34.9182 76.1599 -147.7828 93.1619 -155.7601 -19.7028 61.9822 -179.0238 -59.8511 179.5641 -61.4419 57.7308 -59.5282 59.4658 178.6385 -55.482 -31.5935 71.3087 -165.3515 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 350 A 350 A 595 350 1141.5750566840 40 1.00e+00 60 F Berny optimization. saddle point Step number 8 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00733 0.00023 0.00045 0.00134 0.00254 0.00266 0.00365 0.00652 0.00826 0.01196 0.01222 0.01492 0.01552 0.01620 0.01884 0.02276 0.02333 0.02558 0.02888 0.03199 0.03483 0.03563 0.03614 0.03797 0.03842 0.03964 0.04048 0.04066 0.04141 0.04182 0.04210 0.04234 0.04335 0.04356 0.04458 0.04520 0.04572 0.04611 0.04669 0.04711 0.04954 0.05158 0.05440 0.05597 0.05851 0.06041 0.06215 0.06246 0.06450 0.06511 0.07149 0.07409 0.07832 0.08284 0.08641 0.08849 0.09500 0.09947 0.10188 0.10813 0.11566 0.12181 0.12205 0.12752 0.13069 0.13821 0.14528 0.14810 0.14976 0.15323 0.15621 0.16016 0.17137 0.18097 0.19092 0.20117 0.21378 0.22006 0.22382 0.23270 0.23749 0.25126 0.26083 0.26857 0.27876 0.29472 0.29794 0.30446 0.32070 0.32361 0.33540 0.33631 0.33771 0.33911 0.34044 0.34108 0.34157 0.34228 0.34301 0.34383 0.34413 0.34463 0.34506 0.34642 0.34665 0.34746 0.34791 0.34829 0.34919 0.35094 0.35680 0.35721 0.36342 0.37052 1.665914143e-10 0.00000000e+00 Linear search 1 2 0.00006218 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 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-1.48702 -0.76600 -2.88654 1.25311 1.31372 -0.80683 -2.95036 -2.97709 1.18555 -0.95798 -1.27217 1.16818 3.07218 3.05057 -0.79227 1.11174 0.81134 -3.03150 -1.12749 1.38682 -2.75849 -0.65277 -2.75650 -0.61862 1.48710 -0.71126 1.42662 -2.75085 0.14531 2.21926 -1.94510 0.13834 -2.00778 0.11105 2.19449 0.10931 2.22814 -1.97161 0.38111 -1.77864 2.41238 -1.72100 2.40243 0.31027 2.50294 0.34319 -1.74898 -0.56739 -2.94807 1.36275 -2.68384 1.21867 -0.75370 1.50249 -0.87819 -2.85055 0.10248 2.92468 -1.20330 2.40559 -1.05540 1.09981 -1.85433 0.96786 3.12307 -2.56606 -0.41195 1.67488 0.91516 3.06928 -1.12708 -1.33266 0.82145 2.90828 -0.67017 1.21599 -2.62326 1.57408 -2.82294 -0.37901 1.07817 -3.12720 -1.04900 3.12060 -1.08477 0.99343 -1.04526 1.03255 3.11075 -0.84952 -0.35400 1.38865 -2.77168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000000 0.000350 0.000062 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.844298e-10 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 11 12 12 12 12 13 13 13 16 16 19 19 20 20 21 21 21 25 25 25 32 32 32 36 36 36 2 3 6 8 19 25 32 4 7 11 5 9 10 6 16 20 30 31 27 13 14 15 20 16 17 18 19 29 21 25 36 40 22 23 24 26 27 28 33 34 35 37 38 39 1.5461 1.535 1.5413 1.0921 1.4172 1.7889 1.5055 1.5423 1.0926 1.0932 1.5549 1.0921 1.0935 1.5305 1.5397 1.5414 1.0939 1.0936 1.8507 1.5538 1.0917 1.0919 1.5572 1.5313 1.0915 1.0956 1.5057 1.1021 1.5052 1.8224 1.5276 1.0941 1.0911 1.088 1.0941 1.0921 1.088 1.0839 1.0943 1.0884 1.0919 1.0929 1.0925 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 2 2 2 3 3 6 1 1 1 19 25 1 1 1 4 4 7 3 3 3 5 5 9 4 4 4 6 6 16 1 1 1 5 5 30 3 13 13 13 14 14 15 12 12 12 16 16 17 5 5 5 13 13 19 2 2 16 16 21 5 5 5 12 12 36 19 19 19 22 22 23 2 2 2 19 19 19 26 26 27 11 2 2 2 33 33 34 20 20 20 37 37 38 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 27 32 32 32 32 32 32 36 36 36 36 36 36 3 6 8 6 8 8 19 25 32 32 32 4 7 11 7 11 11 5 9 10 9 10 10 6 16 20 16 20 20 5 30 31 30 31 31 27 14 15 20 15 20 20 16 17 18 17 18 18 13 19 29 19 29 29 16 21 21 25 25 12 36 40 36 40 40 22 23 24 23 24 24 26 27 28 26 27 28 27 28 28 25 33 34 35 34 35 35 37 38 39 38 39 39 116.1254 109.2236 106.7653 99.9948 111.5371 113.2905 119.2839 115.2902 113.8158 123.0012 106.4994 103.7588 107.2041 115.2626 110.3376 114.811 105.2989 105.3755 110.6255 112.5754 109.9202 112.7268 105.6913 102.9402 113.065 111.9103 106.4883 122.2254 100.404 99.7186 113.9592 109.146 113.319 112.8796 107.7346 105.1586 110.1086 111.1056 107.6141 106.5527 110.8215 110.6709 102.6981 112.4808 110.6879 112.6798 111.5913 106.7921 105.0166 116.4068 104.9162 123.0743 105.6103 99.7056 118.0979 123.7518 115.3235 115.667 105.3212 102.8459 114.4867 109.3335 112.6107 110.0018 107.4905 110.6647 114.2834 107.5501 108.9434 107.3836 107.7476 126.104 91.5446 107.9975 87.4726 129.8765 107.0539 105.4295 111.6654 111.979 140.1506 107.3875 114.5572 110.4717 107.9591 107.2058 108.9708 111.6495 109.9425 112.9938 107.3628 107.9234 106.6929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 3 3 3 6 6 6 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 3 3 3 8 8 8 1 1 32 32 1 1 1 32 32 32 1 1 1 19 19 19 25 25 25 1 1 1 7 7 7 11 11 11 1 4 7 3 3 3 9 9 9 10 10 10 4 4 4 16 16 16 20 20 20 4 4 4 6 6 6 20 20 20 4 4 4 6 6 6 16 16 16 3 14 14 14 15 15 15 20 20 20 13 13 13 14 14 14 15 15 15 12 12 12 17 17 17 18 18 18 5 5 5 13 13 13 29 29 29 2 2 2 16 16 16 25 25 25 16 16 16 21 21 21 5 5 5 12 12 12 40 40 40 2 19 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 25 25 25 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 19 19 19 19 25 25 25 25 25 25 32 32 32 32 32 32 32 32 32 4 4 4 4 4 4 4 4 4 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 27 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 27 27 27 19 25 32 19 25 32 19 25 32 4 7 11 4 7 11 4 7 11 5 30 31 5 30 31 5 30 31 16 21 16 21 26 27 28 26 27 28 33 34 35 33 34 35 33 34 35 5 9 10 5 9 10 5 9 10 27 27 27 6 16 20 6 16 20 6 16 20 1 30 31 1 30 31 1 30 31 13 19 29 13 19 29 13 19 29 12 36 40 12 36 40 12 36 40 25 16 17 18 16 17 18 16 17 18 5 36 40 5 36 40 5 36 40 5 19 29 5 19 29 5 19 29 2 21 25 2 21 25 2 21 25 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 37 38 39 37 38 39 37 38 39 11 11 11 -78.8186 -0.7679 122.7293 33.2516 111.3023 -125.2005 156.0973 -125.852 -2.3548 76.2269 -167.0042 -50.1618 -41.0833 75.6856 -167.4721 -161.161 -44.392 72.4503 -69.6039 51.433 171.9055 52.7387 173.7756 -65.7519 171.5348 -67.4283 53.0442 0.3277 -159.7121 156.7092 -3.3306 -73.9693 36.4616 150.1914 158.749 -90.8201 22.9097 61.809 -178.3023 -54.7916 -95.7353 24.1535 147.6642 -170.0384 -50.1496 73.3611 14.0467 132.8012 -109.2007 -100.5053 18.2493 136.2473 140.7201 -100.5254 17.4727 48.8238 -71.6994 166.7386 18.6368 -95.8419 151.6493 -100.5879 144.9333 32.4246 141.7876 27.3089 -85.1998 -43.8882 -165.3866 71.7979 75.2706 -46.2278 -169.0432 -170.5745 67.9272 -54.8883 -72.8903 66.9322 176.0228 174.7844 -45.3931 63.6975 46.4856 -173.6918 -64.6013 79.455 -158.0538 -37.4045 -157.9396 -35.4483 85.2009 -40.7558 81.7354 -157.6153 8.3108 127.1464 -111.4544 7.9177 -115.0449 6.3543 125.7264 6.2565 127.6557 -112.9723 21.8426 -101.902 138.2256 -98.5987 137.6567 17.7843 143.4154 19.6707 -100.2017 -32.5047 -168.9081 78.0845 -153.7679 69.8287 -43.1787 86.0916 -50.3118 -163.3192 5.8706 167.5699 -68.9448 137.83 -60.4706 63.0146 -106.246 55.4533 178.9385 -147.0327 -23.6108 95.955 52.4273 175.8491 -64.585 -76.3641 47.0578 166.6236 -38.4026 69.6651 -150.3035 90.1841 -161.7481 -21.7168 61.7735 -179.1767 -60.1048 178.7952 -62.1549 56.917 -59.8906 59.1592 178.2311 -48.6606 -20.2654 79.5788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;16;19;20;21;25;32;36;7;8;9;10;11;14;15;17;18;22;23;24;26;27;28;29;30;31;33;34;35;37;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0C0C0H0H0C0H0H0C0C0C0H0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1501,-1.552,-.3779;1.8559,-.168,-.3336;.6936,-2.1301,.9804;-.5917,-1.3262,1.3126;-.9795,-.5917,-.0154;-.2238,-1.4038,-1.0826;.4532,-3.1851,.8198;1.8279,-2.236,-.8947;-1.3996,-1.9989,1.6127;-.4485,-.6383,2.1516;1.4521,-2.1188,1.768;-2.6935,.9674,.7626;-1.302,1.669,.8775;-3.0747,.7203,1.757;-3.429,1.6329,.3024;-.4328,.8555,-.1004;-1.3487,2.7298,.618;-.9188,1.608,1.9028;1.0696,1.0066,-.2006;-2.5055,-.3265,-.1032;1.5537,2.3897,-.5756;1.1256,3.1436,.0897;2.6371,2.499,-.5829;1.1893,2.6036,-1.587;2.0393,.5589,1.344;1.2178,.9524,1.9431;2.2903,-.4164,1.7547;2.8976,1.2217,1.3324;-.7169,1.2083,-1.1063;-.1734,-.9027,-2.0552;-.6525,-2.3984,-1.2447;3.2427,-.1692,-.9381;3.1394,-.4228,-1.9998;3.7674,.7833,-.8697;3.8595,-.9475,-.4799;-3.049,-.1643,-1.5315;-2.9031,-1.0732,-2.1243;-4.1245,.0358,-1.5;-2.5865,.6699,-2.0731;-3.0438,-1.1624,.3559; 0.000000 1.554173 0.000000 1.545161 2.631952 0.000000 2.437743 3.168943 1.552058 0.000000 2.364044 2.884509 2.481484 1.566291 0.000000 1.551183 2.532515 2.371715 2.424457 1.539319 0.000000 2.141789 3.521451 1.093883 2.188670 3.078312 2.692641 0.000000 1.092885 2.142886 2.194013 3.399185 3.370241 2.222050 2.393788 0.000000 3.265415 4.211684 2.190594 1.093250 2.192522 3.000114 2.338515 4.093893 0.000000 3.128711 3.421660 2.214030 1.094444 2.231612 3.331158 3.012170 4.124900 1.745383 0.000000 2.239950 2.895719 1.093485 2.238967 3.380119 3.383142 1.741791 2.691626 2.858452 2.439551 0.000000 4.735038 4.815364 4.595019 3.159098 2.444079 3.889251 5.210332 5.783674 3.345894 3.089855 5.265048 0.000000 4.238342 3.848924 4.292610 3.108823 2.451917 3.800880 5.162004 5.309057 3.742059 2.770427 4.767129 1.562539 0.000000 5.250694 5.428698 4.788355 3.248170 3.041797 4.550007 5.345695 6.309257 3.196960 2.982998 5.343439 1.093257 2.194490 0.000000 5.619105 5.619472 5.622853 4.222188 3.324135 4.627412 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0.9613674 0.5597139 0.4746653 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1908187593. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 117 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 9.66D-02 1.03D-01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 8.05D-03 1.10D-02. 117 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 4.03D-05 1.17D-03. 117 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.09D-07 4.06D-05. 117 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.70D-10 9.97D-07. 83 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.69D-13 3.41D-08. 4 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.51D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 672 with 123 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 6 6 6 6 6 6 1 1 1 1 1 6 6 1 1 6 1 1 6 6 6 1 1 1 6 1 1 1 1 1 1 6 1 1 1 6 1 1 1 1 -0.003396564 0.002180057 0.002270918 0.000379647 -0.000647574 0.002696013 -0.002211629 0.004177883 -0.002564783 0.002582166 0.001049973 -0.004674317 0.001278394 -0.000329322 0.000839370 0.001366706 0.001840862 0.003770468 0.000093637 0.001085239 -0.000147138 -0.000303170 0.000596241 0.000222915 0.000703702 0.000552095 -0.000463997 -0.000130756 -0.000145038 -0.000741952 -0.000515218 0.000127359 -0.000531607 0.004051267 -0.001554281 -0.001920318 -0.000744056 -0.003566739 -0.002395656 0.000667807 0.000142388 -0.001075312 0.000883438 -0.000701234 0.000271609 -0.000500666 -0.001935982 0.002931634 0.000061573 -0.001139964 0.000117263 -0.000283361 -0.000297299 -0.000803560 0.000212479 0.000570667 0.002573307 0.001531896 0.002695569 -0.001074123 -0.001185274 -0.002867166 0.001078247 0.000271249 -0.001099117 -0.000509796 -0.000611077 -0.000431738 0.000000791 0.000355361 -0.000510319 0.001174422 -0.002813228 -0.000580914 -0.008450842 -0.000405981 0.000068340 -0.000491491 -0.000523768 -0.000589062 -0.000676990 -0.000348500 -0.000193086 -0.000393544 -0.000164285 -0.000470311 0.000236204 0.000116162 -0.000069957 0.000998154 0.000495299 0.000861607 0.000646069 -0.002682332 -0.000163653 0.001447225 -0.000304987 0.000327649 0.001321254 -0.000600277 -0.000529710 0.000011502 -0.000951855 0.000866378 -0.000302031 0.001950185 -0.000026636 0.002913807 -0.000003869 0.001031147 0.000911786 0.001316286 -0.000174223 0.000164809 -0.000325745 -0.000845539 0.000834885 0.000689344 0.000695408 -0.000215194 0.008450842 0.001637080 5 -586.289611175 PT8376.200S Fri Jan 9 12:08:08 2026 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 13 16 19 20 21 25 32 36 C C C C C C C C C C C C C C C 0.006802 0.040086 0.050767 0.053637 -0.008773 0.068020 0.063015 0.040298 0.042859 0.046466 0.019221 0.158117 0.237772 0.145230 0.036482 1.00000 -10.48728 -10.48132 -10.45132 -10.40811 -10.40466 -10.40340 -10.40205 -10.38893 -10.38328 -10.37867 -10.37831 -10.37208 -10.36652 -10.35782 -10.34088 -1.09119 -1.01794 -0.98774 -0.93077 -0.90572 -0.89017 -0.88125 -0.86296 -0.83623 -0.81210 -0.76796 -0.75237 -0.72125 -0.70145 -0.67898 -0.66126 -0.64171 -0.62282 -0.62087 -0.60992 -0.60338 -0.59478 -0.58870 -0.56956 -0.56412 -0.55591 -0.55416 -0.54789 -0.53647 -0.53357 -0.52125 -0.51510 -0.50313 -0.49069 -0.48799 -0.47441 -0.47283 -0.45866 -0.45284 -0.44364 -0.44120 -0.43534 -0.17862 -0.10193 -0.06751 -0.04001 -0.03447 -0.02806 -0.02380 -0.01549 0.00179 0.00788 0.01584 0.02602 0.02949 0.03108 0.03292 0.03903 0.04916 0.05045 0.05765 0.06085 0.06906 0.07356 0.07751 0.08032 0.08823 0.09401 0.09926 0.11056 0.11241 0.12396 0.12545 0.12792 0.14083 0.14510 0.15628 0.17447 0.18653 0.19114 0.20228 0.21016 0.22295 0.23075 0.27377 0.32897 0.34469 0.35071 0.35788 0.38529 0.39559 0.40627 0.41779 0.42894 0.44333 0.44871 0.46832 0.48086 0.49104 0.49830 0.50724 0.52009 0.52660 0.54142 0.54809 0.55341 0.55599 0.56575 0.58626 0.59500 0.60058 0.62468 0.63183 0.63898 0.65740 0.66127 0.67893 0.68815 0.69359 0.69768 0.70574 0.70866 0.72364 0.73515 0.74583 0.74747 0.74969 0.75061 0.75532 0.75964 0.76818 0.77280 0.78333 0.78741 0.78975 0.79858 0.80776 0.81273 0.82286 0.83207 0.83722 0.84065 0.84906 0.85136 0.86376 0.88056 0.89477 0.89949 0.91464 0.91906 0.93059 0.93580 0.98211 1.03216 1.04036 1.05966 1.12874 1.13830 1.16915 1.17281 1.19536 1.20240 1.22375 1.26358 1.30928 1.31731 1.34431 1.38035 1.39798 1.41323 1.42500 1.44338 1.44943 1.49072 1.49334 1.50515 1.54265 1.55054 1.57544 1.58659 1.60143 1.63260 1.64200 1.65081 1.65907 1.66624 1.68401 1.69535 1.70405 1.71807 1.73305 1.73859 1.74305 1.75920 1.77195 1.78557 1.78916 1.81857 1.83005 1.84207 1.85885 1.86053 1.86766 1.88017 1.88857 1.89109 1.90190 1.91559 1.92204 1.94356 1.95431 1.95608 1.95823 1.96758 1.97047 1.97967 1.98229 1.98931 2.00331 2.01244 2.02127 2.03869 2.05076 2.06029 2.06407 2.07922 2.09842 2.10946 2.11385 2.12948 2.14160 2.15423 2.17334 2.19805 2.21057 2.22145 2.23794 2.24157 2.26235 2.27365 2.28452 2.29536 2.30252 2.32919 2.33032 2.34780 2.34926 2.35872 2.37819 2.38507 2.39390 2.40674 2.41535 2.43407 2.43801 2.44960 2.45638 2.48048 2.48237 2.49839 2.50867 2.53023 2.53668 2.57469 2.58380 2.59199 2.60270 2.61259 2.62382 2.63768 2.64414 2.65816 2.67360 2.67567 2.69025 2.70514 2.71379 2.71695 2.71975 2.73139 2.74031 2.74541 2.76605 2.77393 2.79375 2.79799 2.81298 2.83426 2.84213 2.85017 2.90133 2.92711 2.94717 2.97876 3.02555 3.04946 3.11149 3.11958 3.13138 3.14793 3.16650 3.20355 3.24830 3.27202 3.27600 3.27988 3.30069 3.31976 3.32338 3.33207 3.33711 3.34482 3.35299 3.38012 3.39591 3.40318 3.40786 3.42707 3.46320 3.48207 4.09030 4.25175 4.32282 4.34369 4.37235 4.40679 4.41682 4.48597 4.58231 4.59564 4.62655 4.68630 4.77427 4.84381 4.86776 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C C H H H H H C C H H C H H C C C H H H C H H H H H H C H H H C H H H H -0.160899 0.037429 -0.286610 -0.248949 -0.010289 -0.250023 0.182228 0.170555 0.172136 0.131013 0.151561 -0.261097 -0.263592 0.161202 0.163111 -0.133194 0.162180 0.141128 0.041169 -0.128355 -0.405250 0.192680 0.167782 0.204362 -0.439210 0.230118 0.230803 0.221629 0.178442 0.147415 0.171957 -0.415768 0.204393 0.165026 0.190539 -0.404647 0.149705 0.165105 0.126671 0.147543 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 209.881 -5.770 208.820 3.933 0.037 204.802 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5484 1.2899 0.3332 4.7395 -67.0568 -77.2945 -83.4502 2.0820 0.0233 -0.2867 8.8770 -1.3607 -7.5164 2.0820 0.0233 -0.2867 32.3089 4.9386 2.1922 10.0744 6.1391 -3.0028 8.7233 1.4036 -1.6651 0.2692 -1866.7381 -970.9071 -612.6353 7.6123 -6.5528 16.6714 -8.3401 -4.2396 0.6478 -487.1011 -423.7565 -269.1150 2.0241 -3.8499 2.1585 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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) 0 1-A -586.2896112 9.731E-9 2.167E-6 6.606734,-1.0221346,-5.5845993,1.5292168,-0.0529722,-0.25436 C01 [X(C15H25)] 1.7912393 0.5043055 0.1187721 -0.000000715 -0.000001127 0.000001042 0.000000351 -0.000000512 -0.000000225 -0.000000950 0.000000920 0.000004247 0.000000145 0.000002195 0.000002178 -0.000000115 0.000000567 0.000001680 -0.000001598 -0.000001689 0.000001861 -0.000001086 0.000000909 0.000004307 -0.000001465 -0.000002071 0.000002266 -0.000000070 0.000003009 0.000003646 0.000000852 0.000003597 0.000001198 0.000000410 0.000001420 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Gaussian 16 GINC-EXP-2-47 CLIN7 TS E2-F2 ES64L-G16RevC.01 114 C1[X(C15H25)] RmPW1PW91 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RmPW1PW91/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 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TS E2-F2 Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 11 12 12 12 12 13 13 13 16 16 19 19 20 20 21 21 21 25 25 25 32 32 32 36 36 36 2 3 6 8 19 25 32 4 7 11 5 9 10 6 16 20 30 31 27 13 14 15 20 16 17 18 19 29 21 25 36 40 22 23 24 26 27 28 33 34 35 37 38 39 1.5461 1.535 1.5413 1.0921 1.4172 1.7889 1.5055 1.5423 1.0926 1.0932 1.5549 1.0921 1.0935 1.5305 1.5397 1.5414 1.0939 1.0936 1.8507 1.5538 1.0917 1.0919 1.5572 1.5313 1.0915 1.0956 1.5057 1.1021 1.5052 1.8224 1.5276 1.0941 1.0911 1.088 1.0941 1.0921 1.088 1.0839 1.0943 1.0884 1.0919 1.0929 1.0925 1.095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 2 2 2 3 3 6 1 1 1 19 25 1 1 1 4 4 7 3 3 3 5 5 9 4 4 4 6 6 16 1 1 1 5 5 30 3 13 13 13 14 14 15 12 12 12 16 16 17 5 5 5 13 13 19 2 2 16 16 21 5 5 5 12 12 36 19 19 19 22 22 23 2 2 2 19 19 19 26 26 27 11 2 2 2 33 33 34 20 20 20 37 37 38 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 27 32 32 32 32 32 32 36 36 36 36 36 36 3 6 8 6 8 8 19 25 32 32 32 4 7 11 7 11 11 5 9 10 9 10 10 6 16 20 16 20 20 5 30 31 30 31 31 27 14 15 20 15 20 20 16 17 18 17 18 18 13 19 29 19 29 29 16 21 21 25 25 12 36 40 36 40 40 22 23 24 23 24 24 26 27 28 26 27 28 27 28 28 25 33 34 35 34 35 35 37 38 39 38 39 39 116.1254 109.2236 106.7653 99.9948 111.5371 113.2905 119.2839 115.2902 113.8158 123.0012 106.4994 103.7588 107.2041 115.2626 110.3376 114.811 105.2989 105.3755 110.6255 112.5754 109.9202 112.7268 105.6913 102.9402 113.065 111.9103 106.4883 122.2254 100.404 99.7186 113.9592 109.146 113.319 112.8796 107.7346 105.1586 110.1086 111.1056 107.6141 106.5527 110.8215 110.6709 102.6981 112.4808 110.6879 112.6798 111.5913 106.7921 105.0166 116.4068 104.9162 123.0743 105.6103 99.7056 118.0979 123.7518 115.3235 115.667 105.3212 102.8459 114.4867 109.3335 112.6107 110.0018 107.4905 110.6647 114.2834 107.5501 108.9434 107.3836 107.7476 126.104 91.5446 107.9975 87.4726 129.8765 107.0539 105.4295 111.6654 111.979 140.1506 107.3875 114.5572 110.4717 107.9591 107.2058 108.9708 111.6495 109.9425 112.9938 107.3628 107.9234 106.6929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 3 3 3 6 6 6 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 3 3 3 8 8 8 1 1 32 32 1 1 1 32 32 32 1 1 1 19 19 19 25 25 25 1 1 1 7 7 7 11 11 11 1 4 7 3 3 3 9 9 9 10 10 10 4 4 4 16 16 16 20 20 20 4 4 4 6 6 6 20 20 20 4 4 4 6 6 6 16 16 16 3 14 14 14 15 15 15 20 20 20 13 13 13 14 14 14 15 15 15 12 12 12 17 17 17 18 18 18 5 5 5 13 13 13 29 29 29 2 2 2 16 16 16 25 25 25 16 16 16 21 21 21 5 5 5 12 12 12 40 40 40 2 19 26 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 25 25 25 25 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 19 19 19 19 25 25 25 25 25 25 32 32 32 32 32 32 32 32 32 4 4 4 4 4 4 4 4 4 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 27 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 27 27 27 27 19 25 32 19 25 32 19 25 32 4 7 11 4 7 11 4 7 11 5 30 31 5 30 31 5 30 31 16 21 16 21 26 27 28 26 27 28 33 34 35 33 34 35 33 34 35 5 9 10 5 9 10 5 9 10 27 27 27 6 16 20 6 16 20 6 16 20 1 30 31 1 30 31 1 30 31 13 19 29 13 19 29 13 19 29 12 36 40 12 36 40 12 36 40 25 16 17 18 16 17 18 16 17 18 5 36 40 5 36 40 5 36 40 5 19 29 5 19 29 5 19 29 2 21 25 2 21 25 2 21 25 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 37 38 39 37 38 39 37 38 39 11 11 11 11 -78.8186 -0.7679 122.7293 33.2516 111.3023 -125.2005 156.0973 -125.852 -2.3548 76.2269 -167.0042 -50.1618 -41.0833 75.6856 -167.4721 -161.161 -44.392 72.4503 -69.6039 51.433 171.9055 52.7387 173.7756 -65.7519 171.5348 -67.4283 53.0442 0.3277 -159.7121 156.7092 -3.3306 -73.9693 36.4616 150.1914 158.749 -90.8201 22.9097 61.809 -178.3023 -54.7916 -95.7353 24.1535 147.6642 -170.0384 -50.1496 73.3611 14.0467 132.8012 -109.2007 -100.5053 18.2493 136.2473 140.7201 -100.5254 17.4727 48.8238 -71.6994 166.7386 18.6368 -95.8419 151.6493 -100.5879 144.9333 32.4246 141.7876 27.3089 -85.1998 -43.8882 -165.3866 71.7979 75.2706 -46.2278 -169.0432 -170.5745 67.9272 -54.8883 -72.8903 66.9322 176.0228 174.7844 -45.3931 63.6975 46.4856 -173.6918 -64.6013 79.455 -158.0538 -37.4045 -157.9396 -35.4483 85.2009 -40.7558 81.7354 -157.6153 8.3108 127.1464 -111.4544 7.9177 -115.0449 6.3543 125.7264 6.2565 127.6557 -112.9723 21.8426 -101.902 138.2256 -98.5987 137.6567 17.7843 143.4154 19.6707 -100.2017 -32.5047 -168.9081 78.0845 -153.7679 69.8287 -43.1787 86.0916 -50.3118 -163.3192 5.8706 167.5699 -68.9448 137.83 -60.4706 63.0146 -106.246 55.4533 178.9385 -147.0327 -23.6108 95.955 52.4273 175.8491 -64.585 -76.3641 47.0578 166.6236 -38.4026 69.6651 -150.3035 90.1841 -161.7481 -21.7168 61.7735 -179.1767 -60.1048 178.7952 -62.1549 56.917 -59.8906 59.1592 178.2311 -48.6606 -20.2654 79.5788 -158.7933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00548 0.00036 0.00066 0.00142 0.00263 0.00269 0.00419 0.00727 0.00913 0.01259 0.01308 0.01560 0.01586 0.01723 0.01937 0.02353 0.02386 0.02598 0.02972 0.03279 0.03575 0.03630 0.03696 0.03872 0.03964 0.04047 0.04097 0.04152 0.04204 0.04234 0.04252 0.04308 0.04399 0.04420 0.04547 0.04588 0.04624 0.04698 0.04719 0.04774 0.05044 0.05282 0.05529 0.05650 0.05940 0.06148 0.06297 0.06367 0.06544 0.06610 0.07298 0.07631 0.08026 0.08554 0.08974 0.09043 0.09878 0.10203 0.10424 0.11113 0.11860 0.12330 0.12347 0.13138 0.13320 0.14065 0.14701 0.14964 0.15112 0.15620 0.15806 0.16235 0.17581 0.18675 0.19911 0.21073 0.22278 0.22974 0.23411 0.24302 0.24812 0.26278 0.27347 0.28184 0.29082 0.30582 0.31094 0.31645 0.32293 0.32596 0.33638 0.33719 0.34070 0.34200 0.34281 0.34337 0.34508 0.34538 0.34633 0.34701 0.34718 0.34766 0.34791 0.34912 0.34950 0.35016 0.35102 0.35185 0.35215 0.35326 0.35450 0.35905 0.36650 0.37164 R6 D31 R30 D42 D28 1 -0.29790 -0.29544 0.29235 0.17451 0.16708 D133 A73 D41 D142 A75 Angle between quadratic step and forces= 74.07 degrees. 1 2 0.00003799 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 2.92177 2.90074 2.91262 2.06370 2.67809 3.38047 2.84496 2.91452 2.06468 2.06585 2.93840 2.06368 2.06636 2.89228 2.90964 2.91275 2.06723 2.06667 3.49725 2.93621 2.06302 2.06345 2.94275 2.89376 2.06260 2.07043 2.84528 2.08260 2.84442 3.44381 2.88667 2.06752 2.06192 2.05595 2.06747 2.06375 2.05606 2.04824 2.06800 2.05674 2.06337 2.06527 2.06444 2.06931 2.02677 1.90631 1.86341 1.74524 1.94669 1.97729 2.08190 2.01219 1.98646 2.14678 1.85877 1.81093 1.87106 2.01171 1.92575 2.00383 1.83781 1.83915 1.93078 1.96481 1.91847 1.96745 1.84466 1.79664 1.97336 1.95320 1.85857 2.13324 1.75238 1.74042 1.98896 1.90496 1.97779 1.97012 1.88032 1.83536 1.92176 1.93916 1.87822 1.85969 1.93420 1.93157 1.79242 1.96316 1.93187 1.96663 1.94764 1.86387 1.83289 2.03168 1.83113 2.14805 1.84325 1.74019 2.06120 2.15988 2.01277 2.01877 1.83820 1.79500 1.99817 1.90823 1.96543 1.91989 1.87606 1.93146 1.99462 1.87710 1.90142 1.87420 1.88055 2.20093 1.59775 1.88491 1.52669 2.26677 1.86844 1.84009 1.94893 1.95440 2.44609 1.87427 1.99940 1.92809 1.88424 1.87109 1.90190 1.94865 1.91886 1.97211 1.87383 1.88362 1.86214 -1.37564 -0.01340 2.14203 0.58035 1.94259 -2.18516 2.72441 -2.19653 -0.04110 1.33041 -2.91477 -0.87549 -0.71704 1.32096 -2.92294 -2.81279 -0.77479 1.26450 -1.21482 0.89768 3.00032 0.92046 3.03296 -1.14759 2.99385 -1.17685 0.92580 0.00572 -2.78750 2.73509 -0.05813 -1.29101 0.63638 2.62134 2.77069 -1.58511 0.39985 1.07877 -3.11196 -0.95629 -1.67090 0.42156 2.57723 -2.96773 -0.87528 1.28039 0.24516 2.31782 -1.90591 -1.75415 0.31851 2.37796 2.45603 -1.75450 0.30496 0.85214 -1.25139 2.91014 0.32527 -1.67276 2.64678 -1.75559 2.52956 0.56592 2.47466 0.47663 -1.48702 -0.76599 -2.88654 1.25311 1.31372 -0.80683 -2.95036 -2.97709 1.18555 -0.95798 -1.27218 1.16819 3.07218 3.05056 -0.79226 1.11173 0.81133 -3.03149 -1.12751 1.38675 -2.75856 -0.65283 -2.75657 -0.61869 1.48704 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1.91847 1.96745 1.84466 1.79664 1.97336 1.95321 1.85857 2.13323 1.75238 1.74042 1.98896 1.90496 1.97779 1.97012 1.88032 1.83532 1.92176 1.93915 1.87822 1.85969 1.93421 1.93156 1.79242 1.96316 1.93186 1.96664 1.94763 1.86387 1.83288 2.03168 1.83113 2.14805 1.84325 1.74020 2.06119 2.15988 2.01277 2.01876 1.83820 1.79501 1.99817 1.90823 1.96543 1.91989 1.87606 1.93146 1.99462 1.87711 1.90142 1.87420 1.88055 2.20096 1.59769 1.88491 1.52673 2.26669 1.86846 1.84008 1.94895 1.95442 2.44620 1.87426 1.99940 1.92810 1.88424 1.87109 1.90190 1.94865 1.91886 1.97211 1.87383 1.88362 1.86214 -1.37564 -0.01341 2.14199 0.58036 1.94258 -2.18520 2.72442 -2.19654 -0.04114 1.33040 -2.91478 -0.87550 -0.71705 1.32095 -2.92295 -2.81280 -0.77480 1.26448 -1.21481 0.89768 3.00032 0.92047 3.03296 -1.14759 2.99385 -1.17684 0.92580 0.00570 -2.78751 2.73512 -0.05809 -1.29098 0.63634 2.62130 2.77073 -1.58513 0.39983 1.07879 -3.11194 -0.95626 -1.67092 0.42153 2.57721 -2.96773 -0.87527 1.28040 0.24517 2.31783 -1.90590 -1.75413 0.31852 2.37798 2.45604 -1.75448 0.30497 0.85216 -1.25138 2.91015 0.32527 -1.67276 2.64677 -1.75559 2.52956 0.56590 2.47466 0.47663 -1.48703 -0.76599 -2.88654 1.25311 1.31372 -0.80683 -2.95036 -2.97709 1.18555 -0.95798 -1.27218 1.16817 3.07218 3.05056 -0.79227 1.11173 0.81133 -3.03150 -1.12750 1.38679 -2.75851 -0.65279 -2.75653 -0.61865 1.48707 -0.71128 1.42659 -2.75087 0.14507 2.21921 -1.94515 0.13828 -2.00783 0.11100 2.19443 0.10927 2.22809 -1.97166 0.38116 -1.77860 2.41242 -1.72095 2.40248 0.31032 2.50299 0.34324 -1.74893 -0.56736 -2.94804 1.36278 -2.68381 1.21870 -0.75367 1.50252 -0.87815 -2.85052 0.10248 2.92466 -1.20331 2.40559 -1.05542 1.09980 -1.85433 0.96784 3.12306 -2.56613 -0.41202 1.67480 0.91512 3.06922 -1.12713 -1.33271 0.82140 2.90823 -0.67024 1.21590 -2.62332 1.57401 -2.82303 -0.37906 1.07817 -3.12721 -1.04901 3.12059 -1.08478 0.99342 -1.04527 1.03254 3.11074 -0.84932 -0.35374 1.38888 -2.77146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000000 0.000203 0.000038 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.004716e-10 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 11 12 12 12 12 13 13 13 16 16 19 19 20 20 21 21 21 25 25 25 32 32 32 36 36 36 2 3 6 8 19 25 32 4 7 11 5 9 10 6 16 20 30 31 27 13 14 15 20 16 17 18 19 29 21 25 36 40 22 23 24 26 27 28 33 34 35 37 38 39 1.5461 1.535 1.5413 1.0921 1.4172 1.7889 1.5055 1.5423 1.0926 1.0932 1.5549 1.0921 1.0935 1.5305 1.5397 1.5414 1.0939 1.0936 1.8507 1.5538 1.0917 1.0919 1.5572 1.5313 1.0915 1.0956 1.5057 1.1021 1.5052 1.8224 1.5276 1.0941 1.0911 1.088 1.0941 1.0921 1.088 1.0839 1.0943 1.0884 1.0919 1.0929 1.0925 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 2 2 2 3 3 6 1 1 1 19 25 1 1 1 4 4 7 3 3 3 5 5 9 4 4 4 6 6 16 1 1 1 5 5 30 3 13 13 13 14 14 15 12 12 12 16 16 17 5 5 5 13 13 19 2 2 16 16 21 5 5 5 12 12 36 19 19 19 22 22 23 2 2 2 19 19 19 26 26 27 11 2 2 2 33 33 34 20 20 20 37 37 38 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 27 32 32 32 32 32 32 36 36 36 36 36 36 3 6 8 6 8 8 19 25 32 32 32 4 7 11 7 11 11 5 9 10 9 10 10 6 16 20 16 20 20 5 30 31 30 31 31 27 14 15 20 15 20 20 16 17 18 17 18 18 13 19 29 19 29 29 16 21 21 25 25 12 36 40 36 40 40 22 23 24 23 24 24 26 27 28 26 27 28 27 28 28 25 33 34 35 34 35 35 37 38 39 38 39 39 116.1254 109.2236 106.7653 99.9948 111.5371 113.2905 119.2839 115.2902 113.8158 123.0012 106.4994 103.7588 107.2041 115.2626 110.3376 114.811 105.2989 105.3755 110.6255 112.5754 109.9202 112.7268 105.6913 102.9402 113.065 111.9103 106.4883 122.2254 100.404 99.7186 113.9592 109.146 113.319 112.8796 107.7346 105.1586 110.1086 111.1056 107.6141 106.5527 110.8215 110.6709 102.6981 112.4808 110.6879 112.6798 111.5913 106.7921 105.0166 116.4068 104.9162 123.0743 105.6103 99.7056 118.0979 123.7518 115.3235 115.667 105.3212 102.8459 114.4867 109.3335 112.6107 110.0018 107.4905 110.6647 114.2834 107.5501 108.9434 107.3836 107.7476 126.104 91.5446 107.9975 87.4726 129.8765 107.0539 105.4295 111.6654 111.979 140.1506 107.3875 114.5572 110.4717 107.9591 107.2058 108.9708 111.6495 109.9425 112.9938 107.3628 107.9234 106.6929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 3 3 3 6 6 6 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 3 3 3 8 8 8 1 1 32 32 1 1 1 32 32 32 1 1 1 19 19 19 25 25 25 1 1 1 7 7 7 11 11 11 1 4 7 3 3 3 9 9 9 10 10 10 4 4 4 16 16 16 20 20 20 4 4 4 6 6 6 20 20 20 4 4 4 6 6 6 16 16 16 3 14 14 14 15 15 15 20 20 20 13 13 13 14 14 14 15 15 15 12 12 12 17 17 17 18 18 18 5 5 5 13 13 13 29 29 29 2 2 2 16 16 16 25 25 25 16 16 16 21 21 21 5 5 5 12 12 12 40 40 40 2 19 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 25 25 25 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 19 19 19 19 25 25 25 25 25 25 32 32 32 32 32 32 32 32 32 4 4 4 4 4 4 4 4 4 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 27 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 27 27 27 19 25 32 19 25 32 19 25 32 4 7 11 4 7 11 4 7 11 5 30 31 5 30 31 5 30 31 16 21 16 21 26 27 28 26 27 28 33 34 35 33 34 35 33 34 35 5 9 10 5 9 10 5 9 10 27 27 27 6 16 20 6 16 20 6 16 20 1 30 31 1 30 31 1 30 31 13 19 29 13 19 29 13 19 29 12 36 40 12 36 40 12 36 40 25 16 17 18 16 17 18 16 17 18 5 36 40 5 36 40 5 36 40 5 19 29 5 19 29 5 19 29 2 21 25 2 21 25 2 21 25 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 37 38 39 37 38 39 37 38 39 11 11 11 -78.8186 -0.7679 122.7293 33.2516 111.3023 -125.2005 156.0973 -125.852 -2.3548 76.2269 -167.0042 -50.1618 -41.0833 75.6856 -167.4721 -161.161 -44.392 72.4503 -69.6039 51.433 171.9055 52.7387 173.7756 -65.7519 171.5348 -67.4283 53.0442 0.3277 -159.7121 156.7092 -3.3306 -73.9693 36.4616 150.1914 158.749 -90.8201 22.9097 61.809 -178.3023 -54.7916 -95.7353 24.1535 147.6642 -170.0384 -50.1496 73.3611 14.0467 132.8012 -109.2007 -100.5053 18.2493 136.2473 140.7201 -100.5254 17.4727 48.8238 -71.6994 166.7386 18.6368 -95.8419 151.6493 -100.5879 144.9333 32.4246 141.7876 27.3089 -85.1998 -43.8882 -165.3866 71.7979 75.2706 -46.2278 -169.0432 -170.5745 67.9272 -54.8883 -72.8903 66.9322 176.0228 174.7844 -45.3931 63.6975 46.4856 -173.6918 -64.6013 79.455 -158.0538 -37.4045 -157.9396 -35.4483 85.2009 -40.7558 81.7354 -157.6153 8.3108 127.1464 -111.4544 7.9177 -115.0449 6.3543 125.7264 6.2565 127.6557 -112.9723 21.8426 -101.902 138.2256 -98.5987 137.6567 17.7843 143.4154 19.6707 -100.2017 -32.5047 -168.9081 78.0845 -153.7679 69.8287 -43.1787 86.0916 -50.3118 -163.3192 5.8706 167.5699 -68.9448 137.83 -60.4706 63.0146 -106.246 55.4533 178.9385 -147.0327 -23.6108 95.955 52.4273 175.8491 -64.585 -76.3641 47.0578 166.6236 -38.4026 69.6651 -150.3035 90.1841 -161.7481 -21.7168 61.7735 -179.1767 -60.1048 178.7952 -62.1549 56.917 -59.8906 59.1592 178.2311 -48.6606 -20.2654 79.5788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 350 A 350 A 350 595 350 57 57 1149.8490418047 40 40 40 1.00e+00 60 F 0.000000 1.546133 0.000000 1.535005 2.614746 0.000000 2.420957 3.138626 1.542296 0.000000 2.348307 2.863964 2.463375 1.554935 0.000000 1.541292 2.517016 2.356494 2.413755 1.530531 0.000000 2.131214 3.505165 1.092581 2.178006 3.050648 2.669909 0.000000 1.092063 2.134763 2.186232 3.385105 3.354809 2.213418 2.389430 0.000000 3.254513 4.184390 2.181249 1.092052 2.183461 2.998958 2.329428 4.088136 0.000000 3.106165 3.380067 2.206629 1.093470 2.219743 3.315024 3.007890 4.103962 1.741887 0.000000 2.232401 2.888104 1.093200 2.233557 3.370424 3.370448 1.737562 2.678695 2.844540 2.439898 0.000000 4.698042 4.781684 4.544625 3.110419 2.422414 3.864645 5.147522 5.747458 3.284051 3.041067 5.223894 0.000000 4.214509 3.826259 4.264545 3.077266 2.436684 3.779623 5.124898 5.284392 3.701243 2.733990 4.754217 1.553774 0.000000 5.180705 5.364599 4.700780 3.166800 2.998833 4.500210 5.245501 6.238844 3.095983 2.904556 5.261445 1.091704 2.184579 0.000000 5.601505 5.609067 5.581460 4.177315 3.315221 4.623364 6.152744 6.621167 4.297363 4.127301 6.294091 1.091932 2.197361 1.750247 0.000000 2.882675 2.507066 3.352174 2.581565 1.539713 2.459863 4.212419 3.898245 3.441506 2.672923 3.983338 2.409386 1.531311 3.203984 3.126089 0.000000 5.036246 4.409697 5.259061 4.152166 3.382351 4.585456 6.151067 6.064617 4.789050 3.772611 5.709757 2.214156 1.091479 2.886221 2.367009 2.196624 0.000000 4.390563 3.953525 4.154254 2.990495 2.913371 4.281397 5.076848 5.467126 3.620253 2.280515 4.412192 2.194860 1.095623 2.320483 2.958940 2.186336 1.755756 0.000000 2.557831 1.417186 3.356379 3.208980 2.588398 2.860443 4.338493 3.392522 4.261179 3.203348 3.711141 3.860483 2.669909 4.545849 4.568055 1.505659 3.069850 2.929925 0.000000 3.839574 4.340875 3.800809 2.565601 1.541362 2.689667 4.175672 4.776072 2.623231 3.055540 4.709936 1.557237 2.510689 2.196677 2.194945 2.367208 3.318753 3.202971 3.790735 0.000000 3.950872 2.577669 4.833183 4.651234 3.930716 4.199161 5.824741 4.626871 5.686348 4.489201 5.073176 4.658648 3.269231 5.413215 5.125933 2.543889 3.152642 3.556984 1.505200 4.878699 0.000000 4.702163 3.408664 5.343527 4.904865 4.265168 4.862300 6.379507 5.496178 5.885047 4.535581 5.529225 4.427410 2.930861 5.099484 4.802757 2.760898 2.557675 3.103317 2.148332 4.993759 1.091119 0.000000 4.304194 2.781744 5.232151 5.311392 4.767457 4.845290 6.223101 4.796952 6.387851 5.121870 5.300876 5.684710 4.261976 6.380371 6.196502 3.502931 4.162015 4.389550 2.190024 5.857080 1.087960 1.773398 0.000000 4.308008 3.099844 5.381994 5.166079 4.152784 4.258706 6.281695 4.906235 6.143301 5.167888 5.785705 4.826958 3.623302 5.727191 5.119461 2.804963 3.369815 4.178720 2.110857 4.924093 1.094056 1.760910 1.762461 0.000000 2.820235 1.788869 2.995899 3.179724 3.442574 3.792691 4.069139 3.547249 4.235716 2.815920 2.774977 4.711647 3.497566 5.036312 5.607161 2.822248 4.048563 3.138130 1.822386 4.780653 2.652605 2.985094 2.760955 3.620980 0.000000 3.408454 2.587477 3.294524 2.970082 3.289609 4.065629 4.377975 4.307999 3.946848 2.301210 3.146334 4.013957 2.759197 4.220313 4.900464 2.568810 3.319908 2.173857 2.082840 4.386540 2.832899 2.783973 3.201813 3.811137 1.092087 0.000000 2.614485 2.118669 2.382882 2.920236 3.604538 3.827833 3.383158 3.220091 3.880101 2.628196 1.850667 5.115823 4.130546 5.292907 6.110353 3.437098 4.852048 3.678485 2.654683 5.009958 3.690494 4.064609 3.748328 4.597300 1.088018 1.734557 0.000000 3.642784 2.360722 3.972143 4.263292 4.445881 4.687479 5.010540 4.187244 5.315635 3.853011 3.623968 5.591399 4.237513 5.946185 6.408408 3.627141 4.575836 3.859410 2.377909 5.758514 2.612945 2.922743 2.311649 3.646772 1.083879 1.800404 1.800363 0.000000 3.399630 3.011194 4.163569 3.483954 2.111595 2.645834 4.909336 4.274722 4.237190 3.726158 4.897386 2.732427 2.113697 3.732305 3.112989 1.102067 2.374573 3.035393 2.010234 2.542595 2.609289 2.915955 3.627986 2.411966 3.687875 3.552872 4.374281 4.347288 0.000000 2.222981 2.744815 3.370525 3.405329 2.205619 1.093932 3.701435 2.660664 4.016173 4.201126 4.314798 4.202330 4.038821 5.022663 4.764543 2.626702 4.634752 4.726638 2.921606 3.079597 3.978145 4.732501 4.632031 3.766634 4.242290 4.571480 4.483636 4.989701 2.361708 0.000000 2.162708 3.462492 2.600590 2.768752 2.200031 1.093637 2.446019 2.502925 2.987816 3.822730 3.669622 4.388650 4.609416 4.904931 5.120299 3.441096 5.472121 5.086399 3.941016 2.986560 5.292118 5.945536 5.916303 5.319015 4.704821 4.967097 4.556182 5.631400 3.593301 1.766797 0.000000 2.556727 1.505488 3.722576 4.557917 4.315242 3.661910 4.450990 2.491716 5.571879 4.787021 3.768328 6.240635 5.198731 6.855963 7.010431 3.888391 5.629404 5.304768 2.568856 5.774841 3.074330 4.052032 2.749842 3.488868 2.645046 3.662741 2.890501 2.629508 4.182284 3.647342 4.478449 0.000000 2.780602 2.109202 4.183045 5.030256 4.546016 3.595467 4.741869 2.466148 5.976810 5.440767 4.432627 6.570485 5.665946 7.288354 7.258702 4.227360 6.063435 5.951878 3.087747 5.920071 3.526867 4.594963 3.292249 3.613702 3.610995 4.557108 3.854207 3.673474 4.272300 3.325127 4.313641 1.094339 0.000000 3.528090 2.193859 4.603481 5.275258 4.984644 4.529679 5.425337 3.574540 6.337769 5.328153 4.547368 6.627278 5.403620 7.263289 7.327399 4.247791 5.651036 5.466616 2.774294 6.375535 2.730951 3.655676 2.058809 3.201686 2.797566 3.761892 3.290756 2.376422 4.488812 4.415630 5.433685 1.088379 1.765401 0.000000 2.772599 2.146754 3.663968 4.779353 4.849609 4.140360 4.271118 2.441418 5.727569 5.007613 3.474610 6.894096 5.909303 7.392511 7.751121 4.651478 6.444290 5.874266 3.403693 6.372599 4.036621 4.933162 3.636686 4.552707 2.953231 4.035472 2.820007 2.908165 5.084014 4.319250 4.791505 1.091889 1.759748 1.774669 0.000000 4.541180 5.004914 4.889011 3.914413 2.580902 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AuxInfo=1/0/N:1;2;3;4;5;6;12;13;16;19;20;21;25;32;36;7;8;9;10;11;14;15;17;18;22;23;24;26;27;28;29;30;31;33;34;35;37;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0C0C0H0H0C0H0H0C0C0C0H0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1505,-1.542,-.3778;1.8473,-.1631,-.3199;.689,-2.1231,.966;-.583,-1.3162,1.297;-.9686,-.5937,-.0248;-.2102,-1.3937,-1.0865;.4391,-3.1729,.7953;1.8345,-2.2193,-.8937;-1.3913,-1.9822,1.6065;-.4356,-.6231,2.1298;1.4454,-2.1312,1.7552;-2.678,.9235,.7779;-1.3055,1.6452,.8758;-3.0258,.6418,1.7736;-3.4399,1.5829,.3572;-.436,.8489,-.1012;-1.3707,2.7031,.6152;-.9136,1.5946,1.8977;1.0589,1.0071,-.1876;-2.4854,-.3357,-.1178;1.5404,2.3856,-.5526;1.0983,3.1349,.106;2.6223,2.4994,-.5408;1.1938,2.5979,-1.5684;1.9886,.5539,1.3129;1.1775,1.0007,1.8919;2.1587,-.4235,1.7595;2.8804,1.1696,1.3323;-.7186,1.2027,-1.1059;-.1542,-.8856,-2.0536;-.6365,-2.3865,-1.2559;3.2319,-.1564,-.9111;3.1373,-.4222,-1.9684;3.745,.8016,-.8505;3.852,-.9216,-.4398;-3.0067,-.1308,-1.539;-2.8447,-1.0158,-2.1594;-4.0822,.0598,-1.5175;-2.5458,.7242,-2.0446;-3.0244,-1.1859,.3108; 0.9613674 0.5597139 0.4746653 1 -586.289611175 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1908187586. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 9.48D+01 2.05D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 7.22D+00 2.87D-01. 120 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 5.38D-02 2.52D-02. 120 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 9.57D-05 7.01D-04. 120 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.21D-07 2.18D-05. 82 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.51D-10 8.24D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.49D-13 2.68D-08. 1 vectors produced by pass 7 Test12= 1.67D-14 1.00D-09 XBig12= 8.41D-17 1.00D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 686 with 123 vectors. Isotropic polarizability for W= 0.000000 143.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C C H H H H H C C H H C H H C C C H H H C H H H H H H C H H H C H H H H -0.160898 0.037430 -0.286609 -0.248948 -0.010289 -0.250023 0.182228 0.170555 0.172136 0.131013 0.151560 -0.261097 -0.263592 0.161202 0.163111 -0.133193 0.162180 0.141128 0.041167 -0.128356 -0.405250 0.192680 0.167782 0.204362 -0.439211 0.230118 0.230804 0.221630 0.178442 0.147415 0.171957 -0.415768 0.204393 0.165026 0.190539 -0.404648 0.149705 0.165106 0.126671 0.147543 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 13 16 19 20 21 25 32 36 C C C C C C C C C C C C C C C 0.009657 0.037430 0.047179 0.054200 -0.010289 0.069348 0.063216 0.039715 0.045248 0.041167 0.019188 0.159575 0.243341 0.144191 0.036834 1.00000 159.888 -2.799 143.065 0.556 0.347 128.657 207.175 -5.605 206.960 3.110 0.011 202.125 -256.8031 -12.0085 -0.0009 -0.0005 -0.0005 4.3855 8.1090 73.2013 112.1128 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -256.8030 73.1864 112.1121 130.8966 165.2073 201.7078 211.3361 222.2574 237.6897 247.5572 265.7241 300.2633 304.0529 322.5200 352.2355 388.6519 407.9445 422.3115 449.2230 451.5400 492.9761 522.9467 570.0666 591.8004 600.9488 699.1870 713.1004 763.7925 791.7400 804.8412 833.1193 848.1391 871.6010 883.7098 914.9555 939.9503 954.0871 965.3701 971.9138 978.3389 999.4348 1012.3554 1028.8264 1038.6451 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