Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevC.01 10-Jun-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 31 31 (5D, 7F) def2TZVP UwB97XD def2TZVP FTS # opt=(ts,modredundant,noeigen,gdiis,maxstep=12,recalc=25) freq uwb97xd scrf=(solvent=diethylether) nosymm def2tzvp 297.17152239999984 0 2 AuxInfo=1/0/N:1;4;7;10;11;17;18;19;20;23;28;13;14;15;16;29;30;31;12;2;3;5;6;8;9;21;22;24;25;26;27/rA:31nC0H0H0C0H0H0C0H0H0C0C0S0F0F0F0F0C0C0C0C0H0H0C0H0H0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2476,-1.1758,-.378;.258,-1.7197,.5741;.2271,-1.8332,-1.2552;.199,.654,-1.5875;.1639,1.7425,-1.7141;.1759,.1031,-2.5347;.2388,.7847,.6007;.2071,1.8805,.5981;.2501,.3502,1.607;1.2037,.0968,-.4543;-.6397,.0737,-.4398;-2.5055,.0753,-.4002;-2.6116,.095,-2.0202;-2.5283,1.7006,-.3763;-2.5253,.0438,1.2237;-2.6044,-1.544,-.4245;3.6034,.1268,-.4733;4.4567,1.4345,-.4269;4.4817,-.559,.6091;4.4757,-.4601,-1.6357;4.446,2.0634,-1.3218;4.4508,1.9809,.5207;5.2594,.1474,-.4864;4.4925,-1.6529,.6094;4.4768,-.0978,1.6011;4.4864,-1.5497,-1.732;4.4662,.0864,-2.5833;-4.2843,.1172,-.3519;-4.7612,-1.1407,-.2395;-4.6886,.8482,.7087;-4.7523,.6761,-1.4882; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/BCB/SF5_BCP/TZ_inp/TS_SF4CF3_BCP_BCP_2.log chk=TS_SF5_BCP_BCP.chk # opt=(ts,modredundant,noeigen,gdiis,maxstep=12,recalc=25) freq uwb97x 1/5=1,8=12,10=4,11=1,18=120,19=11,26=3,38=1,71=25/1,3 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=8,74=-58,116=2,140=1/1,2,3 4//1 5/5=2,38=5,53=8/2 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 1/5=1,8=12,10=4,11=1,18=20,19=11,26=3,71=25/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2205,71=2,72=8,74=-58,116=2,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=8/2 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 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=12,11=1,18=20,19=11,26=3,71=25/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 99/9=1/99 Title Card Required Add virtual bond connecting atoms C17 and C10 Dist= 4.54D+00. The following ModRedundant input section has been read: B 10 17 B 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 1 1 1 1 4 4 4 4 7 7 7 7 10 11 12 12 12 12 12 17 17 17 17 18 18 18 19 19 19 20 20 20 28 28 28 2 3 10 11 5 6 10 11 8 9 10 11 17 12 13 14 15 16 28 18 19 20 23 21 22 23 23 24 25 23 26 27 29 30 31 1.0965 1.0964 1.5936 1.5338 1.0964 1.096 1.6137 1.5354 1.0963 1.0961 1.5866 1.5361 2.4 1.8662 1.6235 1.6256 1.6243 1.6225 1.78 1.5622 1.5535 1.5673 1.6562 1.0939 1.0939 1.518 1.5179 1.094 1.094 1.518 1.0939 1.0939 1.35 1.35 1.35 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 10 5 5 5 6 6 10 8 8 8 9 9 10 1 1 1 4 4 7 1 1 1 4 4 7 11 11 11 11 13 13 13 14 14 15 15 16 10 10 10 18 18 19 17 17 21 21 22 17 17 23 23 24 17 17 23 23 26 18 18 19 12 12 12 29 29 30 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 23 23 23 28 28 28 28 28 28 3 10 11 10 11 11 6 10 11 10 11 11 9 10 11 10 11 11 4 7 17 7 17 17 4 7 12 7 12 12 13 14 15 16 14 16 28 15 28 16 28 28 18 19 20 19 20 20 21 22 22 23 23 24 25 24 25 25 26 27 26 27 27 19 20 20 29 30 31 30 31 31 113.4256 115.593 116.395 116.8488 116.4501 72.2138 113.4884 116.3512 116.3636 116.5132 116.3938 71.6174 113.4902 116.7043 116.3937 115.6165 116.3789 72.3468 86.3242 87.1048 127.6089 86.479 127.7823 127.4398 91.2636 91.0855 125.3234 91.0894 124.1692 123.8477 92.5331 90.872 91.9135 93.4264 90.0938 89.6097 87.7932 90.2586 87.8228 89.7054 87.7709 87.8794 123.8067 123.6621 123.8939 92.2941 91.8035 92.1096 116.8535 116.1644 114.9233 117.4276 117.4072 116.564 116.3037 117.4244 117.4197 114.9206 116.3393 116.7803 117.4004 117.4115 114.9284 95.4738 95.5076 95.4874 109.4713 109.4712 109.4712 109.4713 109.4712 109.4712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 A75 A76 A77 A78 A79 A80 11 13 14 10 11 13 14 10 12 12 12 17 12 12 12 17 28 15 16 23 28 15 16 23 13 11 11 22 13 11 11 22 -1 -1 -1 -1 -2 -2 -2 -2 180.3263 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.4467 184.2984 180.0 181.3054 180.4204 180.1072 180.0 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 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 10 10 10 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 10 10 10 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 1 1 1 4 4 4 7 7 7 1 1 1 1 4 4 4 4 7 7 7 7 13 13 13 14 14 14 15 15 15 16 16 16 10 10 19 19 20 20 10 10 18 18 20 20 10 10 18 18 19 19 21 21 22 22 24 24 25 25 26 26 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 12 12 12 28 28 28 28 28 28 28 28 28 28 28 28 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 4 7 17 4 7 17 4 7 17 4 7 12 4 7 12 4 7 12 1 7 17 1 7 17 1 7 17 1 7 12 1 7 12 1 7 12 1 4 17 1 4 17 1 4 17 1 4 12 1 4 12 1 4 12 18 19 20 18 19 20 18 19 20 13 14 15 16 13 14 15 16 13 14 15 16 29 30 31 29 30 31 29 30 31 29 30 31 21 22 21 22 21 22 24 25 24 25 24 25 26 27 26 27 26 27 19 20 19 20 18 20 18 20 18 19 18 19 -154.838 -68.1843 68.6533 67.7259 154.3796 -68.7828 -43.4913 43.1623 180.0 156.5408 65.427 -68.697 -65.5039 -156.6177 69.2582 46.2219 -44.8918 -179.0159 154.5713 67.2512 -69.0474 -67.3412 -154.6613 69.0401 43.6187 -43.7014 180.0 -156.6173 -65.5073 67.8244 65.4336 156.5436 -70.1247 -45.6808 45.4292 178.761 -154.2709 -67.7798 68.7699 68.336 154.8271 -68.6233 -43.0408 43.4503 180.0 156.7271 65.4424 -68.1184 -65.3011 -156.5858 69.8534 45.1015 -46.1833 -179.7441 -174.5298 -54.2772 65.7683 65.8157 -173.9317 -53.8862 -53.8976 66.3551 -173.5994 -94.3874 175.4801 85.1922 -4.6271 26.5239 -63.6085 -153.8964 116.2843 145.3997 55.2673 -35.0206 -124.8399 95.1221 -144.8778 -24.8779 -174.7 -54.7 65.3 -84.3563 35.6438 155.6438 5.4312 125.4313 -114.5687 -70.5002 70.3057 155.5168 -63.6773 63.3321 -155.862 70.3341 -70.2584 -155.5831 63.8244 -63.6923 155.7152 -70.4152 70.5433 155.8135 -63.228 63.4502 -155.5913 -156.3112 -60.2408 60.1859 156.2563 156.2997 60.2111 -60.188 -156.2766 -156.267 -60.2089 60.2563 156.3145 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 31 1.00e+00 60 F Berny optimization. saddle point Step number 27 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01014 -0.00077 0.00002 0.00033 0.00049 0.00079 0.00238 0.00243 0.01640 0.01726 0.02497 0.02521 0.02606 0.02607 0.02632 0.02742 0.02746 0.02962 0.02967 0.02986 0.03025 0.03054 0.03235 0.03727 0.03766 0.03774 0.03931 0.03940 0.04489 0.04979 0.04982 0.05554 0.05841 0.05845 0.06287 0.06581 0.06653 0.08421 0.08530 0.08643 0.08905 0.09042 0.09649 0.11308 0.11832 0.11959 0.12613 0.12812 0.13019 0.13057 0.13894 0.14778 0.14865 0.16096 0.17337 0.18027 0.21066 0.21109 0.22123 0.22793 0.24090 0.24237 0.26170 0.26309 0.26964 0.26981 0.27781 0.28064 0.29836 0.33940 0.35059 0.35297 0.35339 0.35494 0.35517 0.35727 0.35743 0.35761 0.36013 0.36023 0.36144 0.36168 0.36332 0.38213 0.38426 0.44876 0.59485 R13 R23 D24 D55 D27 1 -0.95374 0.09049 -0.06200 -0.05358 -0.05281 D57 A24 D76 D61 D85 1 2 3 0.00156066 0.00000181 0.00000000 0.00000098 0.00000016 0.00000016 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 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 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 2.05289 2.05282 2.91024 2.90219 2.05278 2.05213 2.90781 2.90523 2.05274 2.05215 2.90655 2.90561 4.75163 3.53055 3.07273 3.09253 3.07660 3.06108 3.64030 2.84680 2.84688 2.84687 2.97116 2.04758 2.04761 2.87451 2.87450 2.04760 2.04758 2.87447 2.04755 2.04755 2.49185 2.49418 2.49364 1.98466 2.04342 2.03018 2.04362 2.03024 1.21157 1.98564 2.04345 2.02969 2.04282 2.03011 1.21143 1.98572 2.04324 2.02989 2.04269 2.02998 1.21164 1.58310 1.58305 2.19709 1.58323 2.19189 2.14296 1.58681 1.58619 2.18615 1.58446 2.17113 2.16947 1.60049 1.57233 1.59571 1.62582 1.58321 1.55321 1.55071 1.58814 1.49666 1.55558 1.53859 1.58840 2.09675 2.10211 2.12759 1.67690 1.67711 1.67710 2.04800 2.04766 2.01148 2.04442 2.04427 2.04798 2.04769 2.04449 2.04414 2.01151 2.04798 2.04792 2.04428 2.04427 2.01141 1.65562 1.65583 1.65585 1.93844 1.91222 1.91701 1.90018 1.90191 1.89342 3.15120 3.19619 3.19815 3.12433 3.21409 3.17144 3.14511 3.13325 -2.70912 -1.12573 1.18903 1.12622 2.70961 -1.25881 -0.79146 0.79193 3.10669 2.72799 1.14328 -1.20446 -1.14339 -2.72810 1.20735 0.79241 -0.79230 -3.14004 2.70748 1.12427 -1.18715 -1.12720 -2.71040 1.26136 0.79045 -0.79276 -3.10418 -2.72897 -1.14256 1.19303 1.14154 2.72795 -1.21965 -0.79331 0.79310 3.12869 -2.70811 -1.12485 1.22167 1.12690 2.71016 -1.22651 -0.79071 0.79254 3.13906 2.72902 1.14200 -1.19477 -1.14125 -2.72827 1.21814 0.79356 -0.79346 -3.13023 -2.97582 -0.90074 1.20616 1.17045 -3.03765 -0.93074 -0.89990 1.17518 -3.00110 -1.58175 3.11817 1.52999 -0.02693 0.52161 -1.06165 -2.64983 2.07643 2.60117 1.01790 -0.57027 -2.12720 1.59949 -2.58385 -0.50568 -3.09896 -0.99911 1.07906 -1.50837 0.59147 2.66965 0.04663 2.14648 -2.05853 -1.27238 1.23855 2.73113 -1.04113 1.04138 -2.73088 1.27594 -1.23506 -2.73123 1.04095 -1.04147 2.73071 -1.25926 1.25193 2.73079 -1.04121 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-0.00000 0.00004 -0.00005 -0.00001 2.05290 2.05282 2.91024 2.90218 2.05279 2.05213 2.90781 2.90520 2.05273 2.05215 2.90658 2.90563 4.75270 3.53055 3.07267 3.09251 3.07666 3.06108 3.64033 2.84683 2.84690 2.84689 2.97112 2.04758 2.04760 2.87448 2.87447 2.04760 2.04758 2.87443 2.04755 2.04755 2.49185 2.49419 2.49363 1.98465 2.04343 2.03019 2.04361 2.03024 1.21157 1.98563 2.04345 2.02970 2.04281 2.03011 1.21143 1.98572 2.04324 2.02989 2.04269 2.02998 1.21162 1.58309 1.58306 2.19665 1.58323 2.19077 2.14459 1.58681 1.58620 2.18615 1.58447 2.17118 2.16940 1.60060 1.57234 1.59559 1.62580 1.58311 1.55318 1.55089 1.58821 1.49670 1.55564 1.53841 1.58838 2.09729 2.10266 2.12654 1.67690 1.67709 1.67709 2.04799 2.04766 2.01148 2.04442 2.04428 2.04798 2.04769 2.04451 2.04415 2.01150 2.04798 2.04791 2.04430 2.04428 2.01141 1.65565 1.65586 1.65589 1.93842 1.91216 1.91709 1.90015 1.90193 1.89343 3.15149 3.19620 3.19814 3.12521 3.21405 3.17142 3.14523 3.13388 -2.70912 -1.12574 1.19103 1.12623 2.70962 -1.25680 -0.79145 0.79193 3.10870 2.72800 1.14328 -1.20439 -1.14337 -2.72809 1.20743 0.79242 -0.79231 -3.13997 2.70750 1.12428 -1.18866 -1.12720 -2.71041 1.25982 0.79045 -0.79276 -3.10570 -2.72898 -1.14256 1.19298 1.14152 2.72795 -1.21970 -0.79332 0.79311 3.12865 -2.70810 -1.12486 1.22120 1.12690 2.71015 -1.22699 -0.79071 0.79254 3.13859 2.72902 1.14199 -1.19481 -1.14124 -2.72827 1.21811 0.79357 -0.79346 -3.13027 -2.97668 -0.90053 1.20584 1.17166 -3.03537 -0.92900 -0.89932 1.17683 -2.99998 -1.58341 3.11661 1.52836 -0.02862 0.52001 -1.06315 -2.65140 2.07480 2.59957 1.01641 -0.57185 -2.12883 1.60084 -2.58259 -0.50439 -3.09772 -0.99796 1.08024 -1.50704 0.59271 2.67091 0.04802 2.14778 -2.05721 -1.27132 1.23960 2.73112 -1.04115 1.04139 -2.73088 1.27487 -1.23611 -2.73124 1.04097 -1.04149 2.73071 -1.25924 1.25191 2.73080 -1.04123 1.04124 -2.73079 -2.72372 -1.05993 1.05942 2.72320 2.72364 1.05988 -1.05951 -2.72327 -2.72354 -1.05997 1.05992 2.72349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.007029 0.001561 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.354174e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 4 4 4 4 7 7 7 7 10 11 12 12 12 12 12 17 17 17 17 18 18 18 19 19 19 20 20 20 28 28 28 2 3 10 11 5 6 10 11 8 9 10 11 17 12 13 14 15 16 28 18 19 20 23 21 22 23 23 24 25 23 26 27 29 30 31 1.0863 1.0863 1.54 1.5358 1.0863 1.0859 1.5387 1.5374 1.0863 1.0859 1.5381 1.5376 2.5145 1.8683 1.626 1.6365 1.6281 1.6199 1.9264 1.5065 1.5065 1.5065 1.5723 1.0835 1.0835 1.5211 1.5211 1.0835 1.0835 1.5211 1.0835 1.0835 1.3186 1.3199 1.3196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 10 5 5 5 6 6 10 8 8 8 9 9 10 1 1 1 4 4 7 1 1 1 4 4 7 11 11 11 11 13 13 13 14 14 15 15 16 10 10 10 18 18 19 17 17 21 21 22 17 17 23 23 24 17 17 23 23 26 18 18 19 12 12 12 29 29 30 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 23 23 23 28 28 28 28 28 28 3 10 11 10 11 11 6 10 11 10 11 11 9 10 11 10 11 11 4 7 17 7 17 17 4 7 12 7 12 12 13 14 15 16 14 16 28 15 28 16 28 28 18 19 20 19 20 20 21 22 22 23 23 24 25 24 25 25 26 27 26 27 27 19 20 20 29 30 31 30 31 31 113.7126 117.0796 116.3209 117.0909 116.324 69.4181 113.7687 117.0809 116.2924 117.0448 116.3166 69.4099 113.7735 117.0689 116.3042 117.0373 116.3091 69.4219 90.7048 90.7022 125.8842 90.7125 125.5863 122.7827 90.9175 90.882 125.2574 90.7828 124.3968 124.3014 91.7011 90.0881 91.4272 93.1526 90.7114 88.9926 88.8493 90.9934 85.7524 89.1283 88.1547 91.0087 120.1348 120.4422 121.902 96.0793 96.0913 96.0906 117.3418 117.3224 115.2492 117.1365 117.1281 117.3407 117.324 117.1408 117.1208 115.2509 117.3408 117.3374 117.1285 117.128 115.2455 94.8598 94.8721 94.8734 111.0645 109.5619 109.8365 108.8721 108.9717 108.4851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 A74 A75 A76 A77 A78 A79 11 13 14 10 11 13 14 12 12 12 17 12 12 12 28 15 16 23 28 15 16 13 11 11 22 13 11 11 -1 -1 -1 -1 -2 -2 -2 180.5504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.1284 183.2407 179.011 184.1538 181.7103 180.2013 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 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 10 10 10 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 10 10 10 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 1 1 1 4 4 4 7 7 7 1 1 1 1 4 4 4 4 7 7 7 7 13 13 13 14 14 14 15 15 15 16 16 16 10 10 19 19 20 20 10 10 18 18 20 20 10 10 18 18 19 19 21 21 22 22 24 24 25 25 26 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 12 12 12 28 28 28 28 28 28 28 28 28 28 28 28 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 4 7 17 4 7 17 4 7 17 4 7 12 4 7 12 4 7 12 1 7 17 1 7 17 1 7 17 1 7 12 1 7 12 1 7 12 1 4 17 1 4 17 1 4 17 1 4 12 1 4 12 1 4 12 18 19 20 18 19 20 18 19 20 13 14 15 16 13 14 15 16 13 14 15 16 29 30 31 29 30 31 29 30 31 29 30 31 21 22 21 22 21 22 24 25 24 25 24 25 26 27 26 27 26 27 19 20 19 20 18 20 18 20 18 19 18 -155.2211 -64.4998 68.1263 64.5279 155.2492 -72.1247 -45.3471 45.3742 178.0003 156.3024 65.5052 -69.0106 -65.5112 -156.3083 69.1758 45.4017 -45.3955 -179.9113 155.1273 64.4162 -68.0185 -64.5836 -155.2947 72.2706 45.2895 -45.4216 -177.8563 -156.3586 -65.4638 68.3554 65.4055 156.3002 -69.8806 -45.4534 45.4413 179.2605 -155.1631 -64.4494 69.9964 64.5668 155.2805 -70.2737 -45.3043 45.4094 179.8551 156.3613 65.4316 -68.4554 -65.3888 -156.3185 69.7945 45.4678 -45.4619 -179.3489 -170.5022 -51.6087 69.1082 67.062 -174.0445 -53.3277 -51.5604 67.3331 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 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0.000000 4.913137 5.546837 4.856884 4.358416 4.592499 4.260764 5.256268 5.493596 5.867722 3.911922 5.493537 7.266987 7.051674 7.401461 7.903092 7.575502 2.223231 2.529069 3.239863 1.083516 2.330780 3.612007 2.234008 3.612175 4.160543 1.830147 0.000000 4.879253 5.152195 5.160774 4.815607 5.036207 5.098228 4.805123 5.026138 5.079156 5.542090 3.792117 1.926365 2.495798 2.433520 2.481835 2.538636 8.053296 8.859271 8.915448 8.980081 9.007774 8.955004 9.623218 9.110020 9.012935 9.175994 9.131427 0.000000 5.241491 5.360185 5.378943 5.606110 6.013710 5.754504 5.584847 5.993296 5.715009 6.196103 4.476894 2.697339 3.142862 3.658501 3.069973 2.460671 8.690841 9.647558 9.440585 9.552538 9.872116 9.783517 10.256224 9.493141 9.571418 9.609119 9.775589 1.318631 0.000000 5.573413 5.715366 6.052270 5.494122 5.566898 5.976097 5.041991 5.096824 5.170093 6.074454 4.388112 2.674985 3.616033 2.657673 2.489561 3.479612 8.526533 9.200350 9.311129 9.603460 9.386997 9.143140 10.070519 9.587597 9.259161 9.883178 9.798046 1.319865 2.146329 0.000000 5.582399 6.051104 5.726223 5.073546 5.135888 5.204087 5.509297 5.589321 5.980874 6.095382 4.403618 2.679058 2.476988 2.714218 3.630028 3.438156 8.569381 9.296511 9.588656 9.380993 9.295527 9.466879 10.127015 9.831118 9.765315 9.620622 9.383464 1.319577 2.147427 2.141902 0.000000 1.0984181 0.1425636 0.1424899 0.7865 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 90 vectors produced by pass 0 Test12= 9.62D-14 1.04D-09 XBig12= 2.40D-01 1.23D-01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.62D-14 1.04D-09 XBig12= 2.23D-02 4.97D-02. 90 vectors produced by pass 2 Test12= 9.62D-14 1.04D-09 XBig12= 1.34D-03 7.24D-03. 90 vectors produced by pass 3 Test12= 9.62D-14 1.04D-09 XBig12= 3.53D-05 1.19D-03. 90 vectors produced by pass 4 Test12= 9.62D-14 1.04D-09 XBig12= 5.64D-07 1.87D-04. 90 vectors produced by pass 5 Test12= 9.62D-14 1.04D-09 XBig12= 8.55D-09 1.58D-05. 90 vectors produced by pass 6 Test12= 9.62D-14 1.04D-09 XBig12= 1.32D-10 1.17D-06. 81 vectors produced by pass 7 Test12= 9.62D-14 1.04D-09 XBig12= 1.40D-12 1.18D-07. 30 vectors produced by pass 8 Test12= 9.62D-14 1.04D-09 XBig12= 1.83D-14 1.09D-08. 8 vectors produced by pass 9 Test12= 9.62D-14 1.04D-09 XBig12= 2.78D-15 6.60D-09. 5 vectors produced by pass 10 Test12= 9.62D-14 1.04D-09 XBig12= 2.10D-15 3.72D-09. 4 vectors produced by pass 11 Test12= 9.62D-14 1.04D-09 XBig12= 4.08D-15 4.30D-09. 4 vectors produced by pass 12 Test12= 9.62D-14 1.04D-09 XBig12= 4.20D-15 4.57D-09. 3 vectors produced by pass 13 Test12= 9.62D-14 1.04D-09 XBig12= 2.15D-15 3.59D-09. 2 vectors produced by pass 14 Test12= 9.62D-14 1.04D-09 XBig12= 4.44D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 767 with 96 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 218.059 1.096 164.276 -0.149 -0.105 164.372 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 C H H C H H C H H C C S F F F F C C C C H H C H H H H C F F F 13 1 1 13 1 1 13 1 1 13 13 33 19 19 19 19 13 13 13 13 1 1 13 1 1 1 1 13 19 19 19 0.00334 -0.00012 -0.00021 0.00277 -0.00022 -0.00025 0.00291 -0.00016 -0.00010 0.48185 0.12272 0.60952 0.00793 0.00829 0.00777 0.00759 0.11988 -0.00093 -0.00092 -0.00097 0.00016 0.00015 0.08098 0.00015 0.00014 0.00015 0.00016 -0.00236 -0.00040 -0.00034 -0.00037 3.75007 -0.54310 -0.92659 3.11454 -0.99328 -1.13610 3.26831 -0.70320 -0.43418 541.69646 137.96194 209.35251 33.36023 34.87757 32.67490 31.92366 134.76568 -1.04820 -1.03512 -1.08607 0.70588 0.65689 91.03983 0.66773 0.63761 0.67106 0.71616 -2.65516 -1.67760 -1.44116 -1.54033 1.33812 -0.19379 -0.33063 1.11134 -0.35443 -0.40539 1.16621 -0.25092 -0.15493 193.29077 49.22825 74.70218 11.90376 12.44518 11.65922 11.39116 48.08775 -0.37402 -0.36936 -0.38754 0.25187 0.23439 32.48527 0.23826 0.22751 0.23945 0.25554 -0.94743 -0.59861 -0.51424 -0.54963 1.25089 -0.18116 -0.30908 1.03890 -0.33132 -0.37896 1.09019 -0.23456 -0.14483 180.69049 46.01915 69.83248 11.12778 11.63390 10.89917 10.64859 44.95299 -0.34964 -0.34528 -0.36227 0.23545 0.21911 30.36762 0.22273 0.21268 0.22384 0.23889 -0.88567 -0.55959 -0.48072 -0.51380 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 0.045668 -0.001309 -0.001055 0.046247 -0.000690 -0.000763 0.046978 -0.000889 -0.001231 0.718618 -0.042855 0.292352 -0.042964 -0.045969 -0.045720 -0.043036 -0.145282 0.012752 0.012040 0.012809 0.001226 0.001256 0.363038 0.001228 0.001288 0.001173 0.001202 0.001385 0.001080 0.001380 0.001291 -0.014706 0.003580 0.005160 -0.027468 0.003793 -0.007472 -0.026716 0.005723 -0.007818 -0.359896 0.021417 -0.146309 -0.054690 0.100110 -0.053617 0.097313 0.072616 -0.002319 -0.007760 -0.008716 0.001815 0.001240 -0.181481 0.001281 -0.004355 0.000744 -0.004411 -0.000702 -0.000250 -0.000769 -0.000793 -0.030962 -0.002271 -0.004105 -0.018778 -0.003103 0.008235 -0.020262 -0.004834 0.009049 -0.358721 0.021438 -0.146044 0.097654 -0.054140 0.099337 -0.054276 0.072665 -0.010433 -0.004280 -0.004093 -0.003042 -0.002496 -0.181557 -0.002509 0.003067 -0.001917 0.003209 -0.000683 -0.000829 -0.000611 -0.000499 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 0.021787 0.005410 0.005931 -0.007622 -0.006039 0.000950 -0.010717 -0.006391 0.000137 0.013600 -0.000984 -0.005710 -0.001064 -0.027919 0.000150 0.037430 -0.002635 -0.009347 0.005337 0.004651 -0.000893 -0.000747 0.006238 0.001532 -0.000604 0.001564 -0.000714 -0.000036 0.000922 -0.000241 -0.000165 -0.001990 -0.004126 0.003352 0.016504 0.003395 0.006797 -0.018472 -0.002751 -0.006884 -0.015591 0.000765 -0.011734 0.038015 -0.000667 -0.027584 0.000233 0.001256 -0.000413 -0.008030 0.008370 0.001276 -0.001417 -0.000965 0.000034 -0.001383 0.000059 0.001335 -0.000053 -0.000050 -0.000514 0.000636 -0.000950 -0.007892 0.006826 -0.005541 -0.007140 0.001419 0.007253 0.006313 0.000478 -0.001268 0.000033 0.000165 -0.004791 0.003753 -0.000007 0.000886 -0.000109 0.000419 -0.003896 0.003518 -0.002888 0.003260 -0.000020 -0.003271 -0.000684 0.003556 -0.000011 0.000007 -0.000035 0.000067 -0.000074 0.0151 0.0379 0.9992 -0.3082 0.9508 -0.0314 0.9512 0.3075 -0.0261 -0.031 -0.0217 0.0528 -4.164 -2.917 7.081 -1.486 -1.041 2.527 -1.389 -0.973 2.362 1 C 13 0.0791 0.5429 0.8361 0.8928 -0.4116 0.1828 0.4434 0.732 -0.5173 -0.0078 -0.0046 0.0124 -4.154 -2.48 6.635 -1.482 -0.885 2.367 -1.386 -0.827 2.213 2 H 1 -0.0478 -0.4501 0.8917 0.889 -0.4262 -0.1675 0.4554 0.7847 0.4206 -0.0077 -0.0045 0.0123 -4.125 -2.417 6.542 -1.472 -0.862 2.334 -1.376 -0.806 2.182 3 H 1 -0.007 0.8952 0.4456 -0.2609 -0.4318 0.8634 0.9653 -0.1102 0.2365 -0.0302 -0.021 0.0512 -4.048 -2.817 6.865 -1.444 -1.005 2.45 -1.35 -0.94 2.29 4 C 13 0.0851 0.5607 0.8236 0.8743 0.3544 -0.3316 -0.4778 0.7484 -0.4601 -0.0076 -0.0044 0.012 -4.062 -2.361 6.423 -1.449 -0.842 2.292 -1.355 -0.788 2.142 5 H 1 -0.086 0.9949 -0.0521 0.8772 0.0508 -0.4774 0.4723 0.0868 0.8772 -0.0076 -0.0044 0.012 -4.07 -2.351 6.421 -1.452 -0.839 2.291 -1.358 -0.784 2.142 6 H 1 -0.0216 0.8223 -0.5687 0.2943 0.5488 0.7824 0.9555 -0.1505 -0.2538 -0.0315 -0.0221 0.0536 -4.22 -2.969 7.189 -1.506 -1.059 2.565 -1.408 -0.99 2.398 7 C 13 -0.0538 -0.4433 0.8948 0.8834 0.3967 0.2496 -0.4656 0.8038 0.3702 -0.0078 -0.0045 0.0123 -4.159 -2.421 6.58 -1.484 -0.864 2.348 -1.387 -0.807 2.195 8 H 1 -0.086 0.9943 -0.0631 0.89 0.1052 0.4437 -0.4478 0.018 0.894 -0.0079 -0.0046 0.0125 -4.194 -2.479 6.673 -1.496 -0.885 2.381 -1.399 -0.827 2.226 9 H 1 -0.0033 0.8554 0.5179 0.0189 -0.5177 0.8553 0.9998 0.0126 -0.0145 -0.3607 -0.3583 0.719 -48.405 -48.08 96.485 -17.272 -17.156 34.428 -16.146 -16.038 32.184 10 C 13 0.9998 0.0153 -0.0119 -0.0194 0.817 -0.5763 9.0E-4 0.5765 0.8171 -0.0429 0.0214 0.0215 -5.754 2.874 2.88 -2.053 1.025 1.028 -1.919 0.959 0.961 11 C 13 0.0024 0.9317 -0.3633 0.0296 0.3631 0.9313 0.9996 -0.013 -0.0267 -0.1464 -0.1464 0.2927 -6.002 -6.0 12.002 -2.142 -2.141 4.283 -2.002 -2.001 4.003 12 S 33 -0.0539 0.9975 0.0448 0.968 0.0632 -0.2429 0.2452 -0.0302 0.969 -0.0548 -0.0526 0.1074 -27.546 -26.404 53.95 -9.829 -9.422 19.251 -9.188 -8.808 17.996 13 F 19 -0.0036 -0.025 0.9997 0.9834 0.1813 0.0081 -0.1815 0.9831 0.0239 -0.0542 -0.0511 0.1054 -27.236 -25.675 52.912 -9.719 -9.162 18.88 -9.085 -8.564 17.649 14 F 19 -0.0506 0.9987 -0.0091 0.9822 0.0514 0.1805 -0.1807 -2.0E-4 0.9835 -0.0536 -0.0508 0.1044 -26.932 -25.503 52.435 -9.61 -9.1 18.71 -8.983 -8.507 17.49 15 F 19 -0.0072 -0.0041 1.0 0.9701 -0.2426 0.006 0.2426 0.9701 0.0057 -0.0543 -0.0524 0.1067 -27.262 -26.314 53.575 -9.728 -9.389 19.117 -9.093 -8.777 17.871 16 F 19 0.9999 0.0121 -0.0058 -0.0051 0.7407 0.6718 0.0124 -0.6717 0.7407 -0.1453 0.0725 0.0728 -19.501 9.734 9.767 -6.958 3.473 3.485 -6.505 3.247 3.258 17 C 13 -0.0055 -0.0577 0.9983 0.432 0.9002 0.0544 0.9019 -0.4316 -0.02 -0.0105 -0.0068 0.0172 -1.403 -0.91 2.313 -0.501 -0.325 0.825 -0.468 -0.303 0.771 18 C 13 -0.0094 0.8447 0.5352 0.4572 -0.4724 0.7536 0.8893 0.2518 -0.3817 -0.0103 -0.0067 0.017 -1.38 -0.9 2.281 -0.493 -0.321 0.814 -0.46 -0.3 0.761 19 C 13 -0.0095 0.8851 -0.4653 -0.4376 0.4147 0.7978 0.8991 0.2112 0.3834 -0.0106 -0.0069 0.0175 -1.424 -0.92 2.344 -0.508 -0.328 0.837 -0.475 -0.307 0.782 20 C 13 -0.1406 0.3954 0.9077 0.8744 0.4796 -0.0735 -0.4644 0.7833 -0.4132 -0.0045 6.0E-4 0.0039 -2.4 0.336 2.064 -0.856 0.12 0.736 -0.8 0.112 0.688 21 H 1 0.152 -0.4721 0.8683 0.8673 0.485 0.1119 -0.4739 0.7361 0.4832 -0.0045 7.0E-4 0.0039 -2.41 0.35 2.06 -0.86 0.125 0.735 -0.804 0.117 0.687 22 H 1 -0.0053 0.5854 0.8107 -0.0103 0.8107 -0.5854 0.9999 0.0115 -0.0018 -0.1816 -0.1815 0.3631 -24.364 -24.362 48.726 -8.694 -8.693 17.387 -8.127 -8.126 16.253 23 C 13 -0.1425 0.5152 0.8452 0.8773 -0.3296 0.3488 0.4583 0.7912 -0.405 -0.0045 7.0E-4 0.0038 -2.405 0.355 2.05 -0.858 0.127 0.731 -0.802 0.119 0.684 24 H 1 0.1295 0.9852 0.1125 0.8732 -0.167 0.4579 -0.4699 -0.039 0.8819 -0.0045 7.0E-4 0.0038 -2.408 0.362 2.046 -0.859 0.129 0.73 -0.803 0.121 0.682 25 H 1 0.1525 -0.5844 0.797 0.8801 -0.2866 -0.3785 0.4496 0.7592 0.4706 -0.0045 6.0E-4 0.0039 -2.408 0.34 2.068 -0.859 0.121 0.738 -0.803 0.114 0.69 26 H 1 0.1289 0.9914 -0.0209 0.882 -0.1243 -0.4545 0.4532 -0.0402 0.8905 -0.0045 6.0E-4 0.0039 -2.403 0.328 2.075 -0.857 0.117 0.74 -0.801 0.109 0.692 27 H 1 0.0092 0.957 -0.29 0.0294 0.2896 0.9567 0.9995 -0.0173 -0.0255 -7.0E-4 -7.0E-4 0.0014 -0.094 -0.092 0.186 -0.034 -0.033 0.066 -0.032 -0.031 0.062 28 C 13 -0.0131 0.0814 0.9966 -0.4559 0.8866 -0.0784 0.89 0.4553 -0.0255 -8.0E-4 -7.0E-4 0.0016 -0.418 -0.362 0.78 -0.149 -0.129 0.278 -0.139 -0.121 0.26 29 F 19 0.0734 0.9859 -0.1503 0.248 0.1279 0.9603 0.966 -0.1078 -0.2351 -8.0E-4 -7.0E-4 0.0015 -0.4 -0.369 0.769 -0.143 -0.132 0.275 -0.133 -0.123 0.257 30 F 19 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 6 1 1 6 1 1 6 1 1 6 6 16 9 9 9 9 6 6 6 6 1 1 6 1 1 1 1 6 9 9 9 0.012062017 0.001407997 0.001704616 -0.001095972 0.002176881 -0.005461070 0.000257058 0.003605573 0.005048160 0.014142504 -0.002049624 0.004967523 0.000200793 -0.006068182 0.000483806 0.000293866 0.003190077 0.005295754 0.011856328 -0.001260214 0.000694417 0.000204097 -0.006071520 0.000314242 -0.001105437 0.003079300 -0.005039346 -0.049320963 0.001619556 -0.007129535 0.013989172 0.000823622 -0.000833459 0.047003630 -0.006220245 -0.002706617 0.013905652 -0.004537730 -0.000071445 0.001433066 0.000351534 -0.000918224 0.007714755 -0.003931001 -0.000279020 0.022401650 0.000544288 -0.001973525 0.033865277 0.001322252 -0.004848895 -0.007722553 -0.005088256 0.001051831 -0.007193838 0.001638047 -0.001811768 -0.008079646 0.002170101 0.006020983 -0.000219852 -0.003873404 0.005191471 0.000506828 -0.002959755 -0.005534959 -0.019833220 -0.000100855 -0.000561289 0.000120001 0.006358714 0.000082283 0.000511556 -0.002875527 -0.005688854 0.000122618 0.006355788 0.000505326 -0.000250712 -0.003051715 0.005679117 -0.058300618 0.002593617 0.001910543 -0.013450213 0.032961285 -0.000567922 -0.006051691 -0.013385370 -0.024022753 -0.007966151 -0.008725234 0.028498609 0.058300618 0.012685009 0.7825 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7787 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7753 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7723 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7708 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7702 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7699 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7697 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7695 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7692 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7691 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7690 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7690 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7691 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7691 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7691 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7691 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7691 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7691 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7691 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7691 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7691 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7692 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7693 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7692 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 90 vectors produced by pass 0 Test12= 9.62D-14 1.04D-09 XBig12= 2.33D-01 1.02D-01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.62D-14 1.04D-09 XBig12= 2.18D-02 4.25D-02. 90 vectors produced by pass 2 Test12= 9.62D-14 1.04D-09 XBig12= 1.28D-03 8.77D-03. 90 vectors produced by pass 3 Test12= 9.62D-14 1.04D-09 XBig12= 3.48D-05 1.22D-03. 90 vectors produced by pass 4 Test12= 9.62D-14 1.04D-09 XBig12= 5.04D-07 1.22D-04. 90 vectors produced by pass 5 Test12= 9.62D-14 1.04D-09 XBig12= 7.82D-09 1.43D-05. 90 vectors produced by pass 6 Test12= 9.62D-14 1.04D-09 XBig12= 1.46D-10 1.33D-06. 80 vectors produced by pass 7 Test12= 9.62D-14 1.04D-09 XBig12= 1.45D-12 1.76D-07. 25 vectors produced by pass 8 Test12= 9.62D-14 1.04D-09 XBig12= 1.81D-14 1.50D-08. 8 vectors produced by pass 9 Test12= 9.62D-14 1.04D-09 XBig12= 3.78D-15 6.71D-09. 6 vectors produced by pass 10 Test12= 9.62D-14 1.04D-09 XBig12= 2.30D-15 4.26D-09. 2 vectors produced by pass 11 Test12= 9.62D-14 1.04D-09 XBig12= 4.89D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 751 with 96 vectors. End of Minotr F.D. properties file 721 does not exist. 10 -1523.28344075 0.7691 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 208.680 1.202 160.673 -0.139 -0.024 160.508 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 C H H C H H C H H C C S F F F F C C C C H H C H H H H C F F F 13 1 1 13 1 1 13 1 1 13 13 33 19 19 19 19 13 13 13 13 1 1 13 1 1 1 1 13 19 19 19 0.00344 0.00006 0.00007 0.00311 0.00008 0.00007 0.00232 0.00010 0.00009 0.39918 0.15694 0.84204 0.01138 0.01225 0.01167 0.01079 0.06204 -0.00188 -0.00189 -0.00185 -0.00000 0.00000 0.04299 0.00000 0.00000 0.00000 0.00001 -0.00276 -0.00046 -0.00045 -0.00045 3.86319 0.26818 0.29398 3.49581 0.36478 0.32521 2.60546 0.44543 0.41529 448.75265 176.42589 289.21859 47.87640 51.55229 49.11296 45.39557 69.73988 -2.11449 -2.12293 -2.08269 -0.00693 0.01703 48.32882 0.00017 0.00475 0.02024 0.03421 -3.09967 -1.91601 -1.88333 -1.89143 1.37848 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0.576 0.8042 0.8799 0.2956 -0.3721 -0.4521 0.7621 -0.4635 -0.0087 -0.0048 0.0135 -4.632 -2.56 7.192 -1.653 -0.914 2.566 -1.545 -0.854 2.399 5 H 1 -0.135 0.9902 -0.035 0.8797 0.1035 -0.4642 0.456 0.0935 0.885 -0.0087 -0.0048 0.0135 -4.648 -2.577 7.226 -1.659 -0.92 2.578 -1.551 -0.86 2.41 6 H 1 -0.0222 0.8302 -0.5571 0.3128 0.535 0.7848 0.9496 -0.1569 -0.2715 -0.033 -0.0194 0.0524 -4.424 -2.61 7.034 -1.579 -0.931 2.51 -1.476 -0.871 2.346 7 C 13 -0.1113 -0.4701 0.8756 0.8954 0.3347 0.2936 -0.4311 0.8167 0.3837 -0.0086 -0.0047 0.0134 -4.603 -2.528 7.131 -1.642 -0.902 2.545 -1.535 -0.843 2.379 8 H 1 -0.1423 0.9851 -0.0963 0.9006 0.1692 0.4004 -0.4107 0.0297 0.9113 -0.0086 -0.0048 0.0134 -4.613 -2.536 7.149 -1.646 -0.905 2.551 -1.539 -0.846 2.385 9 H 1 -0.0193 0.8839 -0.4673 0.0187 0.4676 0.8837 0.9996 0.0083 -0.0256 -0.4029 -0.4025 0.8053 -54.059 -54.01 108.069 -19.29 -19.272 38.562 -18.032 -18.016 36.048 10 C 13 0.9996 0.0099 -0.0272 0.0203 0.4297 0.9028 -0.0206 0.9029 -0.4293 -0.0557 0.0278 0.0279 -7.475 3.735 3.739 -2.667 1.333 1.334 -2.493 1.246 1.247 11 C 13 0.0251 -0.0522 0.9983 0.0048 0.9986 0.0521 0.9997 -0.0035 -0.0253 -0.1855 -0.1852 0.3708 -7.607 -7.595 15.202 -2.714 -2.71 5.424 -2.537 -2.533 5.071 12 S 33 -0.0877 0.9957 -0.0284 0.9719 0.0793 -0.2218 0.2186 0.0471 0.9747 -0.0745 -0.0712 0.1457 -37.393 -35.772 73.166 -13.343 -12.764 26.107 -12.473 -11.932 24.405 13 F 19 0.0213 0.0452 0.9988 0.9878 0.1532 -0.028 -0.1543 0.9872 -0.0414 -0.0769 -0.073 0.15 -38.646 -36.667 75.314 -13.79 -13.084 26.874 -12.891 -12.231 25.122 14 F 19 -0.0813 0.9955 -0.0484 0.9834 0.088 0.1585 -0.1621 0.0347 0.9862 -0.0754 -0.072 0.1474 -37.864 -36.183 74.047 -13.511 -12.911 26.422 -12.63 -12.069 24.7 15 F 19 0.0162 0.0433 0.9989 0.9731 -0.2303 -0.0058 0.2298 0.9722 -0.0459 -0.0722 -0.0698 0.1421 -36.279 -35.068 71.347 -12.945 -12.513 25.458 -12.101 -11.697 23.799 16 F 19 0.999 0.0413 0.0168 -0.0317 0.923 -0.3834 -0.0313 0.3825 0.9234 -0.0753 0.0377 0.0377 -10.11 5.055 5.056 -3.608 1.804 1.804 -3.372 1.686 1.686 17 C 13 -0.0137 -0.065 0.9978 -0.0426 0.997 0.0644 0.999 0.0416 0.0165 -0.0117 -0.0069 0.0185 -1.563 -0.92 2.484 -0.558 -0.328 0.886 -0.522 -0.307 0.828 18 C 13 -0.0404 0.824 0.5652 0.0109 -0.5653 0.8248 0.9991 0.0395 0.0138 -0.0116 -0.0068 0.0185 -1.561 -0.916 2.478 -0.557 -0.327 0.884 -0.521 -0.306 0.826 19 C 13 -0.031 0.8982 -0.4385 -0.045 0.437 0.8983 0.9985 0.0476 0.0268 -0.0112 -0.0064 0.0176 -1.509 -0.855 2.364 -0.539 -0.305 0.844 -0.503 -0.285 0.789 20 C 13 -0.1583 0.462 0.8726 0.8016 -0.4559 0.3868 0.5766 0.7607 -0.2982 -0.0038 0.0012 0.0026 -2.022 0.655 1.367 -0.722 0.234 0.488 -0.675 0.219 0.456 21 H 1 0.1452 -0.5752 0.805 0.7914 -0.4208 -0.4434 0.5939 0.7014 0.3941 -0.0038 0.0013 0.0026 -2.038 0.669 1.369 -0.727 0.239 0.488 -0.68 0.223 0.457 22 H 1 -0.0323 0.9287 -0.3694 -0.0296 0.3685 0.9292 0.999 0.0409 0.0156 -0.1088 -0.1088 0.2176 -14.6 -14.596 29.196 -5.21 -5.208 10.418 -4.87 -4.869 9.739 23 C 13 -0.1563 0.3949 0.9053 0.7728 0.6197 -0.1369 -0.615 0.6783 -0.4021 -0.0038 0.0012 0.0026 -2.02 0.655 1.365 -0.721 0.234 0.487 -0.674 0.219 0.455 24 H 1 0.0944 0.9947 0.0407 0.7816 -0.0487 -0.6219 0.6166 -0.0905 0.782 -0.0038 0.0012 0.0026 -2.035 0.663 1.372 -0.726 0.237 0.49 -0.679 0.221 0.458 25 H 1 0.1421 -0.528 0.8373 0.7781 0.5824 0.2352 -0.6118 0.6181 0.4936 -0.0038 0.0012 0.0025 -2.001 0.648 1.353 -0.714 0.231 0.483 -0.668 0.216 0.451 26 H 1 0.0937 0.991 0.0958 0.7993 -0.1323 0.5862 -0.5936 -0.0216 0.8045 -0.0038 0.0012 0.0025 -2.005 0.655 1.349 -0.715 0.234 0.482 -0.669 0.219 0.45 27 H 1 -0.0492 0.9927 0.1102 0.0262 -0.109 0.9937 0.9984 0.0518 -0.0206 -7.0E-4 -6.0E-4 0.0013 -0.087 -0.084 0.171 -0.031 -0.03 0.061 -0.029 -0.028 0.057 28 C 13 -0.0277 0.1992 0.9796 -0.3901 0.9001 -0.1941 0.9204 0.3875 -0.0528 -8.0E-4 -8.0E-4 0.0016 -0.401 -0.383 0.784 -0.143 -0.137 0.28 -0.134 -0.128 0.261 29 F 19 0.0258 0.8857 -0.4635 0.3758 0.4211 0.8255 0.9264 -0.1954 -0.322 -9.0E-4 -9.0E-4 0.0018 -0.467 -0.432 0.899 -0.167 -0.154 0.321 -0.156 -0.144 0.3 30 F 19 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4694 -0.1699 -0.1095 3.4753 -133.3145 -111.0977 -110.9175 0.0851 -1.4323 0.0630 -14.8712 7.3455 7.5257 0.0851 -1.4323 0.0630 29.5922 -34.7404 140.2850 60.5249 -18.8630 55.6353 60.9205 -12.1301 46.0259 -0.1299 -8701.2683 -578.7230 -687.6263 -34.8333 36.4291 4.1731 14.6406 -23.1674 14.4883 -1366.0092 -1385.1017 -206.9304 8.1899 -8.2368 11.2887 0 -1523.2834408 0.769113 0. 0.750214 5.768E-9 1.534E-6 -11.0564056,5.4612323,5.5951733,0.0632439,-1.0648724,0.0468635 C01 [X(C11H12F7S1)] 1.3649826 -0.0668458 -0.0430946 0.|0.|0.|0.|0.|0. 0.000000496 -0.000000521 0.000000498 -0.000000417 0.000000281 -0.000000041 0.000000634 -0.000000334 -0.000000005 -0.000000128 -0.000005082 -0.000002451 -0.000001065 0.000000369 0.000000913 0.000000046 0.000000791 -0.000000235 -0.000000082 0.000003328 -0.000002264 0.000000348 -0.000000257 0.000000529 0.000000268 -0.000000466 0.000000040 -0.000000179 0.000002669 0.000006906 -0.000000234 -0.000000352 -0.000001020 0.000000228 -0.000000104 0.000001494 -0.000000019 0.000003458 0.000000590 0.000000086 -0.000000180 0.000004101 0.000000238 -0.000003435 0.000001117 0.000000041 -0.000000252 -0.000002734 -0.000000029 0.000000941 -0.000000224 -0.000000275 0.000000064 -0.000001058 0.000000333 -0.000002015 -0.000002605 -0.000000484 0.000001403 -0.000001698 -0.000000666 0.000000567 -0.000000541 0.000000673 -0.000000225 -0.000000530 0.000000195 -0.000000422 -0.000001892 -0.000000080 -0.000000031 -0.000001176 0.000001119 -0.000000053 -0.000001192 -0.000000329 0.000000458 -0.000001375 -0.000000651 0.000000641 -0.000001035 -0.000000217 0.000000126 0.000001823 0.000000363 -0.000000153 0.000003743 0.000000309 0.000001245 0.000000047 -0.000000520 -0.000002458 0.000000277 297.17152239999984 AuxInfo=1/0/N:1;4;7;10;11;17;18;19;20;23;28;13;14;15;16;29;30;31;12;2;3;5;6;8;9;21;22;24;25;26;27/rA:31nC0H0H0C0H0H0C0H0H0C0C0S0F0F0F0F0C0C0C0C0H0H0C0H0H0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2871,-1.2153,-.3842;.3044,-1.7467,.5631;.2581,-1.869,-1.2513;.2406,.6042,-1.6029;.2148,1.6823,-1.7331;.2103,.0497,-2.5361;.2969,.7505,.5807;.2748,1.8365,.567;.3161,.3256,1.5798;1.152,.0544,-.4917;-.5987,.0378,-.446;-2.4663,.0418,-.3964;-2.5579,-.0509,-2.0172;-2.4673,1.6766,-.4694;-2.4635,.0862,1.2311;-2.5571,-1.5741,-.3274;3.6653,.1301,-.4895;4.3821,1.4511,-.3861;4.4489,-.5618,.5954;4.4789,-.4036,-1.6395;4.3686,2.0942,-1.2581;4.3439,1.9644,.5674;5.2361,.1947,-.4638;4.4925,-1.644,.5646;4.4135,-.1286,1.5879;4.524,-1.4795,-1.7602;4.4694,.1648,-2.5619;-4.3863,.1862,-.335;-4.9471,-1.0006,-.2096;-4.7404,.9364,.6916;-4.8281,.7548,-1.4408; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevC.01 UwB97XD def2TZVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/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 0 297.17152239999984 AuxInfo=1/0/N:1;4;7;10;11;17;18;19;20;23;28;13;14;15;16;29;30;31;12;2;3;5;6;8;9;21;22;24;25;26;27/rA:31nC0H0H0C0H0H0C0H0H0C0C0S0F0F0F0F0C0C0C0C0H0H0C0H0H0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2871,-1.2153,-.3842;.3044,-1.7467,.5631;.2581,-1.869,-1.2513;.2406,.6042,-1.6029;.2148,1.6823,-1.7331;.2103,.0497,-2.5361;.2969,.7505,.5807;.2747,1.8365,.567;.3161,.3256,1.5798;1.152,.0544,-.4917;-.5987,.0378,-.446;-2.4663,.0418,-.3964;-2.5579,-.0509,-2.0172;-2.4673,1.6766,-.4694;-2.4635,.0862,1.2311;-2.5571,-1.5741,-.3274;3.6653,.1301,-.4895;4.3821,1.4511,-.3861;4.4489,-.5618,.5954;4.4789,-.4036,-1.6395;4.3686,2.0942,-1.2581;4.3439,1.9644,.5674;5.2361,.1947,-.4638;4.4925,-1.644,.5646;4.4135,-.1286,1.5879;4.524,-1.4795,-1.7602;4.4694,.1648,-2.5619;-4.3863,.1862,-.335;-4.9471,-1.0006,-.2096;-4.7404,.9364,.6916;-4.8281,.7548,-1.4408; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 2 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 1 1 1 1 4 4 4 4 7 7 7 7 10 11 12 12 12 12 12 17 17 17 17 18 18 18 19 19 19 20 20 20 28 28 28 2 3 10 11 5 6 10 11 8 9 10 11 17 12 13 14 15 16 28 18 19 20 23 21 22 23 23 24 25 23 26 27 29 30 31 1.0863 1.0863 1.54 1.5358 1.0863 1.0859 1.5387 1.5374 1.0863 1.0859 1.5381 1.5376 2.5145 1.8683 1.626 1.6365 1.6281 1.6199 1.9264 1.5065 1.5065 1.5065 1.5723 1.0835 1.0835 1.5211 1.5211 1.0835 1.0835 1.5211 1.0835 1.0835 1.3186 1.3199 1.3196 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 10 5 5 5 6 6 10 8 8 8 9 9 10 1 1 1 4 4 7 1 1 1 4 4 7 11 11 11 11 13 13 13 14 14 15 15 16 10 10 10 18 18 19 17 17 21 21 22 17 17 23 23 24 17 17 23 23 26 18 18 19 12 12 12 29 29 30 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 23 23 23 28 28 28 28 28 28 3 10 11 10 11 11 6 10 11 10 11 11 9 10 11 10 11 11 4 7 17 7 17 17 4 7 12 7 12 12 13 14 15 16 14 16 28 15 28 16 28 28 18 19 20 19 20 20 21 22 22 23 23 24 25 24 25 25 26 27 26 27 27 19 20 20 29 30 31 30 31 31 113.7126 117.0796 116.3209 117.0909 116.324 69.4181 113.7687 117.0809 116.2924 117.0448 116.3166 69.4099 113.7735 117.0689 116.3042 117.0373 116.3091 69.4219 90.7048 90.7022 125.8842 90.7125 125.5863 122.7827 90.9175 90.882 125.2574 90.7828 124.3968 124.3014 91.7011 90.0881 91.4272 93.1526 90.7114 88.9926 88.8493 90.9934 85.7524 89.1283 88.1547 91.0087 120.1348 120.4422 121.902 96.0793 96.0913 96.0906 117.3418 117.3224 115.2492 117.1365 117.1281 117.3407 117.324 117.1408 117.1208 115.2509 117.3408 117.3374 117.1285 117.128 115.2455 94.8598 94.8721 94.8734 111.0645 109.5619 109.8365 108.8721 108.9717 108.4851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 A75 A76 A77 A78 A79 A80 11 13 14 10 11 13 14 10 12 12 12 17 12 12 12 17 28 15 16 23 28 15 16 23 13 11 11 22 13 11 11 22 -1 -1 -1 -1 -2 -2 -2 -2 180.5504 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.1284 183.2407 179.011 184.1538 181.7103 180.2013 179.5219 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 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 10 10 10 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 10 10 10 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 1 1 1 4 4 4 7 7 7 1 1 1 1 4 4 4 4 7 7 7 7 13 13 13 14 14 14 15 15 15 16 16 16 10 10 19 19 20 20 10 10 18 18 20 20 10 10 18 18 19 19 21 21 22 22 24 24 25 25 26 26 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 12 12 12 28 28 28 28 28 28 28 28 28 28 28 28 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 4 7 17 4 7 17 4 7 17 4 7 12 4 7 12 4 7 12 1 7 17 1 7 17 1 7 17 1 7 12 1 7 12 1 7 12 1 4 17 1 4 17 1 4 17 1 4 12 1 4 12 1 4 12 18 19 20 18 19 20 18 19 20 13 14 15 16 13 14 15 16 13 14 15 16 29 30 31 29 30 31 29 30 31 29 30 31 21 22 21 22 21 22 24 25 24 25 24 25 26 27 26 27 26 27 19 20 19 20 18 20 18 20 18 19 18 19 -155.2211 -64.4998 68.1263 64.5279 155.2492 -72.1247 -45.3471 45.3742 178.0003 156.3024 65.5052 -69.0106 -65.5112 -156.3083 69.1758 45.4017 -45.3955 -179.9113 155.1273 64.4162 -68.0185 -64.5836 -155.2947 72.2706 45.2895 -45.4216 -177.8563 -156.3586 -65.4638 68.3554 65.4055 156.3002 -69.8806 -45.4534 45.4413 179.2605 -155.1631 -64.4494 69.9964 64.5668 155.2805 -70.2737 -45.3043 45.4094 179.8551 156.3613 65.4316 -68.4554 -65.3888 -156.3185 69.7945 45.4678 -45.4619 -179.3489 -170.5022 -51.6087 69.1082 67.062 -174.0445 -53.3277 -51.5604 67.3331 -171.9501 -90.6276 178.658 87.6621 -1.5432 29.8863 -60.8281 -151.824 118.9706 149.036 58.3216 -32.6743 -121.8797 91.6439 -148.044 -28.9733 -177.5571 -57.245 61.8257 -86.4233 33.8888 152.9595 2.6719 122.984 -117.9452 -72.9019 70.9636 156.4821 -59.6524 59.6666 -156.4679 73.106 -70.7638 -156.4882 59.642 -59.672 156.4582 -72.1501 71.7305 156.4626 -59.6569 59.6572 -156.4623 -156.0579 -60.7321 60.7013 156.027 156.0534 60.7289 -60.707 -156.0315 -156.0472 -60.734 60.7315 156.0447 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00677 0.00009 0.00020 0.00038 0.00039 0.00068 0.00234 0.00241 0.01641 0.01726 0.02496 0.02522 0.02605 0.02607 0.02632 0.02746 0.02812 0.02962 0.02966 0.02986 0.03025 0.03054 0.03245 0.03727 0.03766 0.03773 0.03931 0.03940 0.04500 0.04979 0.04982 0.05555 0.05842 0.05845 0.06360 0.06585 0.06656 0.08424 0.08534 0.08645 0.08905 0.09046 0.09737 0.11464 0.11832 0.11968 0.12614 0.12820 0.13021 0.13056 0.13896 0.14780 0.14866 0.15315 0.17338 0.17962 0.21073 0.21108 0.22125 0.22800 0.24081 0.24241 0.26126 0.26312 0.26968 0.26984 0.27845 0.28073 0.29877 0.33840 0.35059 0.35297 0.35339 0.35492 0.35518 0.35727 0.35736 0.35762 0.36013 0.36023 0.36146 0.36169 0.36342 0.38210 0.38429 0.44286 0.59423 R13 R23 A24 A65 D24 1 0.99027 -0.07531 -0.02232 0.02203 0.02199 A66 A64 D115 D107 D112 Angle between quadratic step and forces= 32.45 degrees. 1 2 3 0.00637548 0.00003671 0.00000000 0.00002323 0.00000114 0.00000114 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 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 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 2.05289 2.05282 2.91024 2.90219 2.05278 2.05213 2.90781 2.90523 2.05274 2.05215 2.90655 2.90561 4.75163 3.53055 3.07273 3.09253 3.07660 3.06108 3.64030 2.84680 2.84688 2.84687 2.97116 2.04758 2.04761 2.87451 2.87450 2.04760 2.04758 2.87447 2.04755 2.04755 2.49185 2.49418 2.49364 1.98466 2.04342 2.03018 2.04362 2.03024 1.21157 1.98564 2.04345 2.02969 2.04282 2.03011 1.21143 1.98572 2.04324 2.02989 2.04269 2.02998 1.21164 1.58310 1.58305 2.19709 1.58323 2.19189 2.14296 1.58681 1.58619 2.18615 1.58446 2.17113 2.16947 1.60049 1.57233 1.59571 1.62582 1.58321 1.55321 1.55071 1.58814 1.49666 1.55558 1.53859 1.58840 2.09675 2.10211 2.12759 1.67690 1.67711 1.67710 2.04800 2.04766 2.01148 2.04442 2.04427 2.04798 2.04769 2.04449 2.04414 2.01151 2.04798 2.04792 2.04428 2.04427 2.01141 1.65562 1.65583 1.65585 1.93844 1.91222 1.91701 1.90018 1.90191 1.89342 3.15120 3.19619 3.19815 3.12433 3.21409 3.17144 3.14511 3.13325 -2.70912 -1.12573 1.18903 1.12622 2.70961 -1.25881 -0.79146 0.79193 3.10669 2.72799 1.14328 -1.20446 -1.14339 -2.72810 1.20735 0.79241 -0.79230 -3.14004 2.70748 1.12427 -1.18715 -1.12720 -2.71040 1.26136 0.79045 -0.79276 -3.10418 -2.72897 -1.14256 1.19303 1.14154 2.72795 -1.21965 -0.79331 0.79310 3.12869 -2.70811 -1.12485 1.22167 1.12690 2.71016 -1.22651 -0.79071 0.79254 3.13906 2.72902 1.14200 -1.19477 -1.14125 -2.72827 1.21814 0.79356 -0.79346 -3.13023 -2.97582 -0.90074 1.20616 1.17045 -3.03765 -0.93074 -0.89990 1.17518 -3.00110 -1.58175 3.11817 1.52999 -0.02693 0.52161 -1.06165 -2.64983 2.07643 2.60117 1.01790 -0.57027 -2.12720 1.59949 -2.58385 -0.50568 -3.09896 -0.99911 1.07906 -1.50837 0.59147 2.66965 0.04663 2.14648 -2.05853 -1.27238 1.23855 2.73113 -1.04113 1.04138 -2.73088 1.27594 -1.23506 -2.73123 1.04095 -1.04147 2.73071 -1.25926 1.25193 2.73079 -1.04121 1.04121 -2.73078 -2.72372 -1.05998 1.05944 2.72318 2.72365 1.05992 -1.05954 -2.72326 -2.72354 -1.06001 1.05996 2.72349 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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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-0.00034 0.00027 0.00006 0.00358 0.00005 -0.00006 0.00215 -0.00049 -0.00019 0.00151 0.00161 0.00005 0.00007 0.00520 0.00005 0.00008 0.00521 0.00005 0.00007 0.00520 0.00003 -0.00001 0.00069 0.00002 -0.00002 0.00069 0.00000 -0.00004 0.00067 0.00002 0.00002 -0.00416 -0.00002 -0.00003 -0.00420 -0.00001 -0.00001 -0.00419 -0.00002 -0.00007 -0.00033 0.00003 -0.00001 -0.00028 0.00002 -0.00002 -0.00029 -0.00003 -0.00003 -0.00100 -0.00009 -0.00009 -0.00105 -0.00005 -0.00005 -0.00101 0.00002 -0.00001 -0.00039 0.00005 0.00002 -0.00036 0.00003 -0.00000 -0.00038 0.00159 0.00424 0.00297 0.00704 0.00970 0.00842 0.00512 0.00778 0.00650 -0.01400 -0.01285 -0.01381 -0.01436 -0.01342 -0.01227 -0.01324 -0.01379 -0.01334 -0.01219 -0.01315 -0.01370 0.01893 0.01780 0.01802 0.01758 0.01645 0.01667 0.01872 0.01759 0.01781 0.01930 0.01817 0.01839 0.00265 0.00267 -0.00001 0.00001 -0.00003 -0.00000 -0.00259 -0.00261 0.00000 -0.00002 0.00000 -0.00001 -0.00005 -0.00007 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00004 -0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00002 -0.00013 -0.00003 -0.00000 0.00002 0.00012 0.00060 0.00000 -0.00078 -0.00013 0.00084 0.00004 -0.00001 0.00001 -0.00000 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00009 -0.00011 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00000 -0.00006 0.00004 0.00003 0.00000 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00000 -0.00002 -0.00005 -0.00000 0.00000 -0.00138 0.00002 -0.00279 0.00430 0.00003 -0.00004 -0.00004 0.00004 0.00046 -0.00044 0.00114 0.00009 -0.00110 -0.00015 -0.00116 -0.00042 0.00244 0.00096 0.00037 0.00061 -0.00251 -0.00028 0.00128 0.00139 -0.00264 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00022 -0.00086 0.00109 -0.00034 0.00027 0.00007 0.00358 0.00005 -0.00006 0.00215 -0.00049 -0.00019 0.00151 0.00161 0.00005 0.00007 0.00520 0.00005 0.00008 0.00521 0.00005 0.00007 0.00520 0.00003 -0.00001 0.00069 0.00002 -0.00002 0.00069 0.00000 -0.00004 0.00067 0.00002 0.00002 -0.00416 -0.00002 -0.00003 -0.00420 -0.00001 -0.00001 -0.00419 -0.00003 -0.00007 -0.00033 0.00003 -0.00001 -0.00028 0.00002 -0.00002 -0.00029 -0.00003 -0.00003 -0.00100 -0.00009 -0.00009 -0.00105 -0.00005 -0.00005 -0.00101 0.00002 -0.00001 -0.00039 0.00005 0.00002 -0.00036 0.00003 -0.00000 -0.00038 0.00159 0.00425 0.00297 0.00704 0.00970 0.00842 0.00512 0.00778 0.00650 -0.01400 -0.01285 -0.01381 -0.01436 -0.01342 -0.01227 -0.01324 -0.01379 -0.01334 -0.01218 -0.01315 -0.01370 0.01893 0.01780 0.01802 0.01758 0.01645 0.01667 0.01872 0.01759 0.01781 0.01930 0.01817 0.01839 0.00265 0.00267 -0.00001 0.00001 -0.00003 -0.00000 -0.00259 -0.00261 0.00000 -0.00002 0.00000 -0.00001 -0.00005 -0.00007 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00004 -0.00002 2.05291 2.05281 2.91021 2.90219 2.05281 2.05214 2.90783 2.90511 2.05271 2.05215 2.90657 2.90573 4.75223 3.53055 3.07195 3.09240 3.07744 3.06111 3.64030 2.84681 2.84687 2.84686 2.97113 2.04758 2.04760 2.87451 2.87449 2.04759 2.04758 2.87446 2.04755 2.04755 2.49187 2.49427 2.49353 1.98465 2.04345 2.03019 2.04361 2.03024 1.21157 1.98558 2.04349 2.02972 2.04282 2.03011 1.21145 1.98575 2.04325 2.02989 2.04268 2.02996 1.21159 1.58309 1.58306 2.19571 1.58326 2.18910 2.14727 1.58684 1.58615 2.18611 1.58450 2.17160 2.16903 1.60163 1.57242 1.59461 1.62567 1.58206 1.55279 1.55315 1.58910 1.49704 1.55619 1.53608 1.58812 2.09802 2.10350 2.12495 1.67691 1.67711 1.67711 2.04800 2.04768 2.01148 2.04441 2.04427 2.04799 2.04771 2.04450 2.04414 2.01150 2.04799 2.04791 2.04430 2.04428 2.01140 1.65563 1.65583 1.65587 1.93822 1.91136 1.91810 1.89983 1.90218 1.89349 3.15478 3.19624 3.19809 3.12648 3.21360 3.17126 3.14662 3.13485 -2.70907 -1.12566 1.19423 1.12628 2.70969 -1.25361 -0.79141 0.79200 3.11189 2.72802 1.14327 -1.20377 -1.14336 -2.72811 1.20803 0.79241 -0.79234 -3.13938 2.70750 1.12429 -1.19130 -1.12722 -2.71043 1.25716 0.79044 -0.79277 -3.10837 -2.72900 -1.14263 1.19269 1.14157 2.72794 -1.21992 -0.79329 0.79308 3.12840 -2.70813 -1.12489 1.22067 1.12682 2.71007 -1.22756 -0.79076 0.79249 3.13805 2.72904 1.14199 -1.19516 -1.14120 -2.72826 1.21778 0.79360 -0.79346 -3.13061 -2.97424 -0.89649 1.20914 1.17749 -3.02795 -0.92233 -0.89478 1.18296 -2.99459 -1.59575 3.10532 1.51618 -0.04130 0.50819 -1.07392 -2.66307 2.06264 2.58783 1.00572 -0.58342 -2.14090 1.61842 -2.56605 -0.48766 -3.08138 -0.98266 1.09573 -1.48965 0.60907 2.68746 0.06593 2.16465 -2.04015 -1.26973 1.24122 2.73112 -1.04112 1.04135 -2.73088 1.27335 -1.23767 -2.73123 1.04093 -1.04147 2.73070 -1.25931 1.25186 2.73081 -1.04121 1.04122 -2.73079 -2.72373 -1.05996 1.05945 2.72321 2.72365 1.05991 -1.05955 -2.72328 -2.72355 -1.06000 1.05993 2.72348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.039025 0.006380 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.668443e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 4 4 4 4 7 7 7 7 10 11 12 12 12 12 12 17 17 17 17 18 18 18 19 19 19 20 20 20 28 28 28 2 3 10 11 5 6 10 11 8 9 10 11 17 12 13 14 15 16 28 18 19 20 23 21 22 23 23 24 25 23 26 27 29 30 31 1.0863 1.0863 1.54 1.5358 1.0863 1.0859 1.5387 1.5374 1.0863 1.0859 1.5381 1.5376 2.5145 1.8683 1.626 1.6365 1.6281 1.6199 1.9264 1.5065 1.5065 1.5065 1.5723 1.0835 1.0835 1.5211 1.5211 1.0835 1.0835 1.5211 1.0835 1.0835 1.3186 1.3199 1.3196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 10 5 5 5 6 6 10 8 8 8 9 9 10 1 1 1 4 4 7 1 1 1 4 4 7 11 11 11 11 13 13 13 14 14 15 15 16 10 10 10 18 18 19 17 17 21 21 22 17 17 23 23 24 17 17 23 23 26 18 18 19 12 12 12 29 29 30 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 23 23 23 28 28 28 28 28 28 3 10 11 10 11 11 6 10 11 10 11 11 9 10 11 10 11 11 4 7 17 7 17 17 4 7 12 7 12 12 13 14 15 16 14 16 28 15 28 16 28 28 18 19 20 19 20 20 21 22 22 23 23 24 25 24 25 25 26 27 26 27 27 19 20 20 29 30 31 30 31 31 113.7126 117.0796 116.3209 117.0909 116.324 69.4181 113.7687 117.0809 116.2924 117.0448 116.3166 69.4099 113.7735 117.0689 116.3042 117.0373 116.3091 69.4219 90.7048 90.7022 125.8842 90.7125 125.5863 122.7827 90.9175 90.882 125.2574 90.7828 124.3968 124.3014 91.7011 90.0881 91.4272 93.1526 90.7114 88.9926 88.8493 90.9934 85.7524 89.1283 88.1547 91.0087 120.1348 120.4422 121.902 96.0793 96.0913 96.0906 117.3418 117.3224 115.2492 117.1365 117.1281 117.3407 117.324 117.1408 117.1208 115.2509 117.3408 117.3374 117.1285 117.128 115.2455 94.8598 94.8721 94.8734 111.0645 109.5619 109.8365 108.8721 108.9717 108.4851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 A74 A75 A76 A77 A78 A79 11 13 14 10 11 13 14 12 12 12 17 12 12 12 28 15 16 23 28 15 16 13 11 11 22 13 11 11 -1 -1 -1 -1 -2 -2 -2 180.5504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.1284 183.2407 179.011 184.1538 181.7103 180.2013 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 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 10 10 10 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 10 10 10 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 1 1 1 4 4 4 7 7 7 1 1 1 1 4 4 4 4 7 7 7 7 13 13 13 14 14 14 15 15 15 16 16 16 10 10 19 19 20 20 10 10 18 18 20 20 10 10 18 18 19 19 21 21 22 22 24 24 25 25 26 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 12 12 12 28 28 28 28 28 28 28 28 28 28 28 28 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 4 7 17 4 7 17 4 7 17 4 7 12 4 7 12 4 7 12 1 7 17 1 7 17 1 7 17 1 7 12 1 7 12 1 7 12 1 4 17 1 4 17 1 4 17 1 4 12 1 4 12 1 4 12 18 19 20 18 19 20 18 19 20 13 14 15 16 13 14 15 16 13 14 15 16 29 30 31 29 30 31 29 30 31 29 30 31 21 22 21 22 21 22 24 25 24 25 24 25 26 27 26 27 26 27 19 20 19 20 18 20 18 20 18 19 18 -155.2211 -64.4998 68.1263 64.5279 155.2492 -72.1247 -45.3471 45.3742 178.0003 156.3024 65.5052 -69.0106 -65.5112 -156.3083 69.1758 45.4017 -45.3955 -179.9113 155.1273 64.4162 -68.0185 -64.5836 -155.2947 72.2706 45.2895 -45.4216 -177.8563 -156.3586 -65.4638 68.3554 65.4055 156.3002 -69.8806 -45.4534 45.4413 179.2605 -155.1631 -64.4494 69.9964 64.5668 155.2805 -70.2737 -45.3043 45.4094 179.8551 156.3613 65.4316 -68.4554 -65.3888 -156.3185 69.7945 45.4678 -45.4619 -179.3489 -170.5022 -51.6087 69.1082 67.062 -174.0445 -53.3277 -51.5604 67.3331 -171.9501 -90.6276 178.658 87.6621 -1.5432 29.8863 -60.8281 -151.824 118.9706 149.036 58.3216 -32.6743 -121.8797 91.6439 -148.044 -28.9733 -177.5571 -57.245 61.8257 -86.4233 33.8888 152.9595 2.6719 122.984 -117.9452 -72.9019 70.9636 156.4821 -59.6524 59.6666 -156.4679 73.106 -70.7638 -156.4882 59.642 -59.672 156.4582 -72.1501 71.7305 156.4626 -59.6569 59.6572 -156.4623 -156.0579 -60.7321 60.7013 156.027 156.0534 60.7289 -60.707 -156.0315 -156.0472 -60.734 60.7315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2TZVP (5D, 7F) 31 31 31 1.00e+00 60 F 0.000000 1.086345 0.000000 1.086307 1.819165 0.000000 2.190376 3.197227 2.498067 0.000000 3.197014 4.127831 3.584081 1.086286 0.000000 2.497356 3.583463 2.309604 1.085940 1.819390 0.000000 2.189853 2.497313 3.196785 2.189132 2.495685 3.195734 0.000000 3.196589 3.583316 4.127580 2.495590 2.306036 3.581309 1.086263 0.000000 2.496503 2.308298 3.582582 3.195742 3.581406 4.126506 1.085949 1.819429 0.000000 1.540033 2.252786 2.252887 1.538746 2.251592 2.250901 1.538081 2.250835 2.250222 0.000000 1.535771 2.240144 2.240151 1.537382 2.241216 2.241225 1.537584 2.241519 2.241329 1.751396 0.000000 3.026822 3.434542 3.435732 3.016496 3.415683 3.426762 3.015361 3.415034 3.424539 3.619621 1.868287 0.000000 3.480832 4.210239 3.438230 2.903820 3.282186 2.818179 3.942180 4.273618 4.619468 4.012675 2.512926 1.626018 0.000000 3.994627 4.524106 4.539853 3.125273 2.964904 3.753304 3.098563 2.935702 3.711013 3.966298 2.485563 1.636497 2.321236 0.000000 3.445165 3.386337 4.170432 3.951180 4.302054 4.619778 2.912818 3.317012 2.811590 4.005153 2.508510 1.628068 3.252511 2.328329 0.000000 2.867269 3.001790 2.977527 3.768073 4.501501 3.895281 3.791248 4.522269 3.937136 4.054157 2.539150 1.619852 2.274915 3.255042 2.279097 0.000000 3.637820 3.990807 4.023215 3.632261 3.982699 4.016536 3.588351 3.940031 3.941811 2.514456 4.265257 6.133002 6.410541 6.324634 6.365957 6.453595 0.000000 4.886574 5.268289 5.364604 4.398832 4.385621 4.897975 4.256050 4.234039 4.654495 3.520692 5.177766 6.991917 7.285557 6.853565 7.165247 7.570136 1.506461 0.000000 4.325161 4.310680 4.762536 4.888911 5.327756 5.305248 4.354450 4.814150 4.340158 3.525705 5.188639 7.011980 7.495393 7.346945 6.971784 7.138594 1.506502 2.240463 0.000000 4.450411 4.907397 4.484810 4.356680 4.747892 4.385283 4.873458 5.249965 5.312787 3.549045 5.234666 7.069684 7.055757 7.344829 7.528513 7.252375 1.506498 2.240671 2.240689 0.000000 5.326802 5.881081 5.709897 4.402197 4.201048 4.806722 4.665270 4.489628 5.254012 3.885156 5.437112 7.188240 7.290640 6.893848 7.543587 7.892202 2.223261 1.083532 3.239763 2.529206 0.000000 5.241526 5.485454 5.890366 4.837071 4.735061 5.512189 4.225122 4.071154 4.464786 3.867534 5.400746 7.141730 7.640400 6.895625 7.092898 7.806711 2.223051 1.083546 2.528572 3.239818 1.830224 0.000000 5.146540 5.398649 5.446061 5.140043 5.388584 5.438204 5.078870 5.326587 5.329168 4.086554 5.836907 7.704206 7.951036 7.844586 7.884695 7.992518 1.572272 1.521128 1.521120 1.521102 2.234141 2.234057 0.000000 4.332412 4.189413 4.612907 5.275562 5.885823 5.551664 4.830874 5.468430 4.727900 3.893506 5.456230 7.224341 7.675412 7.780426 7.198958 7.106160 2.223293 3.239780 1.083541 2.529263 4.160778 3.611524 2.234191 0.000000 4.700777 4.533579 5.325190 5.303895 5.651328 5.891203 4.328257 4.693968 4.122571 3.872393 5.411717 7.162295 7.848743 7.405187 6.889658 7.372022 2.223096 2.528515 1.083533 3.239800 3.611457 2.329641 2.233956 1.830237 0.000000 4.462571 4.824371 4.313783 4.765919 5.344763 4.642039 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5.096824 5.170093 6.074454 4.388112 2.674985 3.616033 2.657673 2.489561 3.479612 8.526533 9.200350 9.311129 9.603460 9.386997 9.143140 10.070519 9.587597 9.259161 9.883178 9.798046 1.319865 2.146329 0.000000 5.582399 6.051104 5.726223 5.073546 5.135888 5.204087 5.509297 5.589321 5.980874 6.095382 4.403618 2.679058 2.476988 2.714218 3.630028 3.438156 8.569381 9.296511 9.588656 9.380993 9.295527 9.466879 10.127015 9.831118 9.765315 9.620622 9.383464 1.319577 2.147427 2.141902 0.000000 1.0984181 0.1425636 0.1424899 1 -1523.28344075 0.7691 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.62D-14 1.04D-09 XBig12= 2.07D+02 7.26D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.62D-14 1.04D-09 XBig12= 4.14D+01 1.94D+00. 93 vectors produced by pass 2 Test12= 9.62D-14 1.04D-09 XBig12= 1.65D+00 2.23D-01. 93 vectors produced by pass 3 Test12= 9.62D-14 1.04D-09 XBig12= 4.82D-02 4.24D-02. 93 vectors produced by pass 4 Test12= 9.62D-14 1.04D-09 XBig12= 1.32D-03 5.94D-03. 93 vectors produced by pass 5 Test12= 9.62D-14 1.04D-09 XBig12= 2.08D-05 5.98D-04. 93 vectors produced by pass 6 Test12= 9.62D-14 1.04D-09 XBig12= 2.06D-07 6.24D-05. 79 vectors produced by pass 7 Test12= 9.62D-14 1.04D-09 XBig12= 1.62D-09 6.97D-06. 25 vectors produced by pass 8 Test12= 9.62D-14 1.04D-09 XBig12= 1.74D-11 5.93D-07. 3 vectors produced by pass 9 Test12= 9.62D-14 1.04D-09 XBig12= 1.68D-13 2.78D-08. 3 vectors produced by pass 10 Test12= 9.62D-14 1.04D-09 XBig12= 1.97D-15 3.16D-09. 1 vectors produced by pass 11 Test12= 9.62D-14 1.04D-09 XBig12= 8.08D-16 5.00D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 762 with 96 vectors. Isotropic polarizability for W= 0.000000 195.80 Bohr**3. 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8.88637 8.91279 8.92849 8.95188 8.98932 9.02554 9.04202 9.06050 9.06458 9.18076 9.18640 9.60587 9.60664 9.78683 20.79751 22.37991 22.38472 22.44553 22.59311 22.59402 22.67766 22.70897 22.72640 22.96525 22.99008 23.51318 57.04124 57.12816 57.18791 57.28642 57.45670 57.57725 57.60989 0.0266 0.0696 0.9972 -0.3116 0.9484 -0.0579 0.9498 0.3092 -0.047 -0.0337 -0.0203 0.054 -4.526 -2.725 7.251 -1.615 -0.972 2.587 -1.51 -0.909 2.419 1 C 13 0.1428 0.5309 0.8353 0.8995 -0.4218 0.1143 0.413 0.735 -0.5378 -0.0087 -0.0048 0.0135 -4.622 -2.583 7.205 -1.649 -0.922 2.571 -1.542 -0.862 2.403 2 H 1 -0.1015 -0.4108 0.9061 0.8935 -0.4382 -0.0986 0.4375 0.7995 0.4115 -0.0087 -0.0049 0.0135 -4.627 -2.597 7.224 -1.651 -0.927 2.578 -1.543 -0.866 2.41 3 H 1 0.0039 0.896 0.444 -0.2717 -0.4264 0.8628 0.9624 -0.124 0.2418 -0.0338 -0.0204 0.0542 -4.538 -2.733 7.271 -1.619 -0.975 2.594 -1.514 -0.911 2.425 4 C 13 0.1465 0.576 0.8042 0.8799 0.2956 -0.3721 -0.4521 0.7621 -0.4635 -0.0087 -0.0048 0.0135 -4.632 -2.56 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12.2108 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -65.2539 8.7360 11.3674 13.5079 22.7574 28.0048 72.5059 74.5403 119.9616 129.3903 230.6737 249.5637 264.1871 301.7016 321.4518 339.6330 347.4948 351.2222 364.7847 426.6203 447.3998 455.5862 539.2153 541.9921 551.6630 553.4681 554.4976 560.7268 571.7701 576.5994 607.2557 685.3162 716.0948 716.3542 762.7358 763.7265 775.8053 776.6898 789.8304 815.2731 861.2116 875.6844 930.6230 965.8132 969.2067 994.9551 1077.8891 1078.3850 1089.5280 1089.8883 1095.2234 1108.4479 1109.1907 1113.9855 1128.7651 1130.0366 1132.9935 1142.2377 1144.4362 1153.5017 1154.1157 1154.4474 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