Gaussian 16 GINC-IRENE6222 PENASFRA cl_naphtoxanthene_h2 AS64L-G16RevC.02 6-Jun-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 351.9370999999999 0 1 AuxInfo=1/0/N:21,25,34,31,35,29,3,15,2,16,33,4,13,1,14,9,5,11,6,12,19,40,41,20,10/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4,24.4/rA:41nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHB4N4CHHHCHHHC3HC3HC3C3C3HHHHClCl/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s20;s21;s21;s21;s20;s25;s25;s25;s13;s29;s29;s31;s9s31;s33;s4s34;s34;s35;s20;s19;s19;s19;/rC:-1.4278,-1.6275,-.0336;-1.2539,-3.0091,.2423;-.0182,-3.6187,.2029;1.1572,-2.8626,-.0314;1.0062,-1.4946,-.3001;-.2848,-.9549,-.3755;-2.1247,-3.5975,.5071;.067,-4.6809,.4051;2.1306,-.6193,-.3162;-.415,.3594,-.7397;1.8795,.781,-.25;.5499,1.2093,-.3277;2.8851,1.6976,.0825;.1549,2.4559,.0756;2.4915,3.0276,.3709;1.1588,3.3911,.4003;3.2465,3.7646,.6174;.8898,4.3996,.692;-2.7594,-.7525,.1237;-1.2896,2.6306,.1817;-1.6815,3.547,1.2731;-1.408,4.5805,1.0362;-2.7598,3.4849,1.3943;-1.194,3.2338,2.1939;-1.8946,3.0482,-1.108;-2.9794,3.0528,-.9932;-1.5425,4.045,-1.385;-1.6267,2.3213,-1.8698;4.2209,1.1813,.1709;5.0355,1.8696,.3696;4.4726,-.1547,.054;5.4892,-.5197,.1587;3.4165,-1.1085,-.128;3.5759,-2.5275,-.0054;2.4983,-3.3633,.0542;4.5772,-2.9326,.0989;2.6482,-4.427,.2059;-1.8391,1.4684,.4264;-2.3259,.5214,.565;-3.608,-.2787,-1.448;-3.93,-1.3659,1.4001; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cl_naphtoxanthene_h2.log nprocshared=128 mem=30GB chk=cl_naphtoxanthene_h2.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 cl_naphtoxanthene_h2 Add virtual bond connecting atoms H39 and H38 Dist= 2.03D+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 R45 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 19 20 20 21 21 21 25 25 25 29 29 31 31 33 34 34 35 38 2 6 19 3 7 4 8 5 35 6 9 10 11 33 12 12 13 14 15 29 16 20 16 17 18 39 40 41 21 25 22 23 24 26 27 28 30 31 32 33 34 35 36 37 39 1.4196 1.3695 1.6012 1.3785 1.0838 1.417 1.0846 1.4023 1.4341 1.4013 1.425 1.37 1.4242 1.3886 1.3503 1.399 1.4006 1.3684 1.4167 1.4349 1.4099 1.4589 1.3816 1.0835 1.0838 1.4161 1.8479 1.8373 1.4781 1.4845 1.095 1.0869 1.088 1.0908 1.0928 1.0865 1.0848 1.3645 1.0852 1.4347 1.4332 1.365 1.0852 1.0849 1.0738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 39 39 40 14 14 21 20 20 20 22 22 23 20 20 20 26 26 27 13 13 30 29 29 32 9 9 31 33 33 35 4 4 34 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 31 31 31 33 33 33 34 34 34 35 35 35 39 6 19 19 3 7 7 4 8 8 5 35 35 6 9 9 5 10 10 11 33 33 12 12 13 13 11 14 14 15 29 29 16 20 20 16 17 17 15 18 18 39 40 41 40 41 41 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 30 31 31 32 33 33 31 34 34 35 36 36 34 37 37 38 115.1095 127.9266 116.7531 122.3145 118.5207 119.1585 120.8234 119.8723 119.2243 117.5714 125.4188 116.9182 119.0293 121.0916 119.3236 124.4886 117.2767 118.1179 117.666 120.8488 120.22 117.0586 117.7734 121.8649 119.6777 120.2215 117.2007 122.4677 117.5978 116.5853 125.7241 117.8113 114.5985 127.5105 121.2806 119.4269 119.2337 120.4932 120.1599 119.3391 105.5241 116.0064 114.5598 100.0761 106.1943 112.5761 112.978 111.9699 111.037 111.0583 108.059 109.1269 109.0167 110.0523 109.4903 108.3655 110.2107 108.6824 110.0835 108.7687 110.6743 118.8213 121.248 119.8947 119.5939 121.7373 118.5693 117.6893 117.6057 124.4384 121.4753 118.7131 119.7169 121.4611 118.6787 119.8221 153.1165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 6 6 19 19 2 2 19 19 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 35 35 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 33 33 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 29 29 11 11 15 15 12 12 20 20 12 12 16 16 13 13 17 17 1 40 41 14 14 14 25 25 25 14 14 14 21 21 21 13 13 30 30 29 29 32 32 9 9 31 31 33 33 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 31 31 31 31 33 33 33 33 34 34 34 34 2 2 2 2 6 6 6 6 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 35 35 35 35 6 6 6 6 9 9 9 9 10 10 11 11 11 11 33 33 33 33 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 29 29 29 29 16 16 16 16 20 20 20 20 16 16 16 16 39 39 39 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 3 7 3 7 5 10 5 10 39 40 41 39 40 41 4 8 4 8 5 35 5 35 6 9 6 9 34 37 34 37 1 10 1 10 11 33 11 33 12 12 12 13 12 13 31 34 31 34 11 14 10 14 10 14 15 29 15 29 16 20 16 20 16 17 16 17 30 31 30 31 15 18 15 18 21 25 21 25 14 18 14 18 38 38 38 22 23 24 22 23 24 26 27 28 26 27 28 32 33 32 33 9 34 9 34 35 36 35 36 4 37 4 37 1.6491 -179.2791 -172.8567 6.2152 -8.362 175.6527 166.7863 -9.199 143.7525 -106.5194 27.3171 -30.6759 79.0522 -147.1113 4.2588 -179.0187 -174.8073 1.9152 -3.7639 172.6383 179.4927 -4.1052 -2.4376 168.9566 -179.1497 -7.7555 -170.8155 6.9376 5.6078 -176.6391 8.9674 -175.0784 -162.5812 13.373 -164.1207 3.0585 7.2486 174.4278 141.6674 -34.5811 -7.1415 163.3448 -174.4048 -3.9185 -170.3741 3.9623 -3.5206 170.8158 35.3416 -140.9377 -14.0387 162.0387 175.2593 -8.6634 -168.276 8.424 2.0337 178.7338 -174.7355 8.2646 9.0753 -167.9246 3.6993 -179.1109 -172.6652 4.5245 176.5142 -5.6701 -7.0885 170.7272 -3.0852 177.9404 173.4755 -5.499 146.308 -87.4286 -30.3464 95.917 -3.2301 175.7527 179.5748 -1.4424 70.3569 -50.411 -167.646 70.2526 -170.2227 -51.2417 -56.5072 63.0174 -178.0016 173.7444 -65.7399 55.7016 -58.9431 61.5726 -176.9858 -177.931 -1.6099 -0.1385 176.1826 6.2833 -167.6297 -177.3591 8.7278 -6.1689 177.3799 167.7488 -8.7024 1.3384 -176.3895 177.7546 0.0267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 63 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00291 0.00409 0.00533 0.00627 0.00818 0.01250 0.01567 0.01694 0.01798 0.01816 0.01847 0.01862 0.01934 0.01953 0.01970 0.01981 0.02026 0.02051 0.02075 0.02093 0.02099 0.02121 0.02128 0.02178 0.02224 0.02238 0.02250 0.02375 0.02556 0.02978 0.03581 0.04150 0.06967 0.07529 0.07725 0.07749 0.07834 0.09196 0.11315 0.12523 0.14444 0.15778 0.15857 0.15981 0.15984 0.15994 0.15997 0.16007 0.16020 0.16044 0.16155 0.16181 0.16241 0.16641 0.17062 0.18398 0.19046 0.19960 0.20349 0.21891 0.22412 0.22637 0.22662 0.22752 0.23387 0.23701 0.23949 0.24558 0.24632 0.24861 0.25274 0.25440 0.25934 0.27274 0.32373 0.34326 0.34415 0.34753 0.34978 0.35065 0.35201 0.35342 0.35376 0.35381 0.35409 0.35420 0.35429 0.35446 0.35573 0.35596 0.35636 0.36192 0.36978 0.37252 0.38599 0.38743 0.39181 0.40134 0.40612 0.40773 0.41281 0.41637 0.43695 0.43931 0.44366 0.45262 0.45454 0.47732 0.48213 0.49199 0.50220 0.50728 0.51038 0.55673 2.75726 5.53144 19.58827 -2.90238791e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.67441 2.59890 3.04679 2.60903 2.04905 2.66327 2.05009 2.65869 2.71214 2.65060 2.69149 2.61606 2.68259 2.62783 2.53347 2.64742 2.65550 2.59465 2.67943 2.70334 2.65426 2.77762 2.60177 2.04763 2.04757 2.27289 3.75449 3.54262 2.82384 2.81263 2.05823 2.05792 2.05579 2.05709 2.05634 2.05578 2.04922 2.58028 2.05086 2.70222 2.70828 2.57359 2.05023 2.05035 6.07002 1.99994 2.19574 2.08589 2.14993 2.05606 2.07719 2.10564 2.09486 2.08262 2.05337 2.17972 2.05004 2.07987 2.09924 2.10331 2.17674 2.03831 2.06812 2.06317 2.11914 2.09762 2.10059 2.06071 2.12871 2.09233 2.13099 2.04489 2.10730 2.06563 2.03906 2.17833 2.09504 2.01225 2.17590 2.11108 2.08465 2.08712 2.09124 2.10339 2.08853 1.97644 1.91990 1.96558 1.81671 1.91175 1.86440 1.96192 1.98738 1.95901 1.89884 1.89232 1.88654 1.93520 1.93139 1.91835 1.88292 1.91458 1.89357 1.91984 1.92158 1.93053 2.07424 2.11331 2.09550 2.08548 2.13015 2.06729 2.05580 2.05692 2.16974 2.11394 2.07335 2.09566 2.12570 2.06508 2.09236 1.44163 -0.00204 3.13735 -3.08179 0.05760 0.03673 -3.09917 3.12069 -0.01521 2.04392 -2.21478 -0.13726 -1.03305 0.99143 3.06896 -0.02186 3.13278 3.12196 -0.00659 0.01232 -3.11710 3.14095 0.01154 0.01966 -3.08024 -3.13319 0.05009 3.09714 -0.03417 -0.03230 3.11959 -0.04666 3.08916 3.05314 -0.09423 3.03135 -0.02370 -0.06798 -3.12303 -2.86339 0.28352 0.05050 -3.03351 3.10665 0.02264 3.08044 -0.02189 0.02708 -3.07525 -0.31125 2.83074 0.13786 -3.00415 -3.06007 0.08110 3.06710 -0.05601 -0.01589 -3.13900 3.05029 -0.09318 -0.09091 3.04881 -0.03901 3.13071 3.08250 -0.03097 -3.11888 0.04053 0.04252 -3.08126 0.03518 -3.11489 -3.10435 0.02877 1.61471 -2.41584 -1.52886 0.72377 0.03001 -3.10318 -3.13975 0.01024 1.53425 -0.55048 -2.53898 1.12469 -3.05232 -0.97348 -1.14260 0.96358 3.04242 2.97015 -1.22184 0.88880 -1.05893 1.03226 -3.14029 3.12424 0.00827 0.00068 -3.11530 -0.04274 3.05682 3.12422 -0.05941 0.04036 -3.12498 -3.05917 0.05867 -0.01323 3.11792 -3.13077 0.00037 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 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-0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00011 0.00003 0.00000 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00105 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00007 -0.00000 0.00001 0.00004 -0.00004 -0.00009 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00034 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00005 -0.00001 -0.00007 -0.00010 -0.00001 -0.00012 -0.00008 0.00001 -0.00010 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00006 -0.00002 0.00004 -0.00005 -0.00004 -0.00003 -0.00002 -0.00001 0.00005 -0.00006 0.00000 -0.00011 -0.00000 -0.00006 0.00005 0.00016 0.00010 0.00001 0.00015 -0.00009 0.00005 -0.00007 -0.00004 0.00003 0.00007 -0.00015 -0.00026 0.00009 0.00021 -0.00004 0.00008 -0.00015 -0.00010 -0.00001 0.00004 0.00005 -0.00011 -0.00006 -0.00023 -0.00008 -0.00000 -0.00013 -0.00006 0.00005 0.00008 0.00010 0.00013 -0.00003 -0.00001 0.00016 0.00017 -0.00012 -0.00010 -0.00030 -0.00027 0.00010 0.00008 0.00002 0.00001 0.00003 -0.00003 0.00006 -0.00018 -0.00015 -0.00017 -0.00020 -0.00017 -0.00019 0.00003 0.00006 0.00004 0.00004 0.00007 0.00005 -0.00002 0.00000 0.00001 0.00003 -0.00006 -0.00009 -0.00004 -0.00007 0.00004 0.00002 0.00008 0.00005 -0.00001 -0.00002 0.00001 0.00000 2.67440 2.59892 3.04676 2.60903 2.04904 2.66325 2.05009 2.65869 2.71214 2.65060 2.69150 2.61605 2.68258 2.62785 2.53346 2.64744 2.65550 2.59464 2.67944 2.70332 2.65427 2.77763 2.60175 2.04763 2.04757 2.27287 3.75460 3.54265 2.82384 2.81260 2.05823 2.05792 2.05580 2.05709 2.05633 2.05578 2.04922 2.58029 2.05086 2.70221 2.70829 2.57358 2.05023 2.05035 6.07107 1.99995 2.19570 2.08592 2.14994 2.05606 2.07718 2.10563 2.09486 2.08263 2.05337 2.17971 2.05004 2.07989 2.09924 2.10330 2.17671 2.03833 2.06813 2.06318 2.11913 2.09761 2.10058 2.06070 2.12870 2.09234 2.13098 2.04492 2.10729 2.06563 2.03907 2.17833 2.09503 2.01227 2.17588 2.11108 2.08465 2.08712 2.09125 2.10337 2.08853 1.97651 1.91990 1.96559 1.81675 1.91171 1.86431 1.96191 1.98739 1.95903 1.89885 1.89234 1.88651 1.93521 1.93139 1.91833 1.88293 1.91460 1.89355 1.91985 1.92158 1.93051 2.07425 2.11331 2.09549 2.08547 2.13014 2.06729 2.05581 2.05692 2.16973 2.11394 2.07334 2.09566 2.12569 2.06508 2.09237 1.44129 -0.00205 3.13735 -3.08178 0.05761 0.03674 -3.09923 3.12068 -0.01528 2.04382 -2.21479 -0.13738 -1.03313 0.99145 3.06886 -0.02185 3.13279 3.12197 -0.00658 0.01230 -3.11708 3.14094 0.01156 0.01967 -3.08018 -3.13321 0.05013 3.09708 -0.03421 -0.03232 3.11957 -0.04666 3.08921 3.05308 -0.09423 3.03125 -0.02370 -0.06804 -3.12298 -2.86324 0.28362 0.05051 -3.03337 3.10656 0.02269 3.08037 -0.02192 0.02711 -3.07518 -0.31141 2.83048 0.13795 -3.00394 -3.06012 0.08118 3.06695 -0.05611 -0.01590 -3.13896 3.05034 -0.09330 -0.09097 3.04858 -0.03909 3.13071 3.08237 -0.03102 -3.11883 0.04060 0.04262 -3.08113 0.03516 -3.11490 -3.10419 0.02894 1.61459 -2.41594 -1.52916 0.72350 0.03011 -3.10310 -3.13973 0.01025 1.53428 -0.55051 -2.53892 1.12451 -3.05247 -0.97365 -1.14280 0.96341 3.04223 2.97019 -1.22178 0.88884 -1.05889 1.03233 -3.14024 3.12422 0.00827 0.00068 -3.11527 -0.04280 3.05673 3.12418 -0.05948 0.04041 -3.12496 -3.05909 0.05873 -0.01324 3.11789 -3.13076 0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000011 0.000915 0.000191 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.431832e-08 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 R45 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 19 20 20 21 21 21 25 25 25 29 29 31 31 33 34 34 35 38 2 6 19 3 7 4 8 5 35 6 9 10 11 33 12 12 13 14 15 29 16 20 16 17 18 39 40 41 21 25 22 23 24 26 27 28 30 31 32 33 34 35 36 37 39 1.4152 1.3753 1.6123 1.3806 1.0843 1.4093 1.0849 1.4069 1.4352 1.4026 1.4243 1.3844 1.4196 1.3906 1.3407 1.401 1.4052 1.373 1.4179 1.4305 1.4046 1.4699 1.3768 1.0836 1.0835 1.2028 1.9868 1.8747 1.4943 1.4884 1.0892 1.089 1.0879 1.0886 1.0882 1.0879 1.0844 1.3654 1.0853 1.43 1.4332 1.3619 1.0849 1.085 3.2121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 39 39 40 14 14 21 20 20 20 22 22 23 20 20 20 26 26 27 13 13 30 29 29 32 9 9 31 33 33 35 4 4 34 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 31 31 31 33 33 33 34 34 34 35 35 35 39 6 19 19 3 7 7 4 8 8 5 35 35 6 9 9 5 10 10 11 33 33 12 12 13 13 11 14 14 15 29 29 16 20 20 16 17 17 15 18 18 39 40 41 40 41 41 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 30 31 31 32 33 33 31 34 34 35 36 36 34 37 37 38 114.588 125.8064 119.5128 123.182 117.8037 119.0142 120.644 120.0267 119.3251 117.6492 124.8888 117.4585 119.168 120.2776 120.5108 124.7178 116.7866 118.4948 118.211 121.4177 120.1846 120.3552 118.07 121.9661 119.8819 122.0967 117.1636 120.7396 118.352 116.8296 124.809 120.0369 115.2934 124.6696 120.956 119.4416 119.5829 119.8192 120.5153 119.6638 113.2414 110.0024 112.6197 104.0898 109.5352 106.8224 112.4098 113.8683 112.2431 108.7956 108.4221 108.0908 110.8789 110.6603 109.9132 107.8836 109.6973 108.4936 109.999 110.0983 110.6113 118.8452 121.0836 120.0633 119.4889 122.0485 118.4467 117.7888 117.8526 124.3167 121.1197 118.794 120.0723 121.7936 118.3201 119.8837 82.5992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 6 6 19 19 2 2 19 19 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 35 35 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 33 33 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 29 29 11 11 15 15 12 12 20 20 12 12 16 16 13 13 17 17 1 40 41 14 14 14 25 25 25 14 14 14 21 21 21 13 13 30 30 29 29 32 32 9 9 31 31 33 33 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 31 31 31 31 33 33 33 33 34 34 34 2 2 2 2 6 6 6 6 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 35 35 35 35 6 6 6 6 9 9 9 9 10 10 11 11 11 11 33 33 33 33 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 29 29 29 29 16 16 16 16 20 20 20 20 16 16 16 16 39 39 39 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 3 7 3 7 5 10 5 10 39 40 41 39 40 41 4 8 4 8 5 35 5 35 6 9 6 9 34 37 34 37 1 10 1 10 11 33 11 33 12 12 12 13 12 13 31 34 31 34 11 14 10 14 10 14 15 29 15 29 16 20 16 20 16 17 16 17 30 31 30 31 15 18 15 18 21 25 21 25 14 18 14 18 38 38 38 22 23 24 22 23 24 26 27 28 26 27 28 32 33 32 33 9 34 9 34 35 36 35 36 4 37 4 -0.1168 179.7568 -176.5735 3.3001 2.1044 -177.5696 178.8026 -0.8714 117.1081 -126.8977 -7.8642 -59.1892 56.8049 175.8384 -1.2527 179.4948 178.8752 -0.3773 0.7056 -178.5965 179.9633 0.6612 1.1263 -176.4847 -179.5188 2.8702 177.4528 -1.9576 -1.8506 178.7391 -2.6731 176.9957 174.9321 -5.399 173.6837 -1.3578 -3.895 -178.9364 -164.0603 16.2446 2.8933 -173.8075 177.9981 1.2974 176.4963 -1.254 1.5515 -176.1988 -17.8335 162.1895 7.8987 -172.1251 -175.3293 4.6468 175.7319 -3.2093 -0.9105 -179.8517 174.7686 -5.3389 -5.2087 174.6837 -2.2353 179.3766 176.614 -1.7742 -178.6986 2.322 2.4363 -176.5432 2.0158 -178.4699 -177.866 1.6483 92.5162 -138.4176 -87.597 41.4692 1.7195 -177.7989 -179.8946 0.587 87.906 -31.5402 -145.4728 64.4399 -174.8852 -55.7763 -65.4659 55.209 174.3179 170.1773 -70.0065 50.9244 -60.6723 59.1439 -179.9252 179.0058 0.4738 0.0387 -178.4933 -2.4487 175.143 179.0046 -3.4037 2.3127 -179.048 -175.2775 3.3618 -0.7579 178.6435 -179.3799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 5 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 17 No pseudopotential on this center. 41 17 No pseudopotential on this center. 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.9370999999999 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0.01048 0.00835 0.00608 1.10445 0.88465 0.22915 0.24046 0.16513 0.75863 0.52432 0.53406 0.42327 0.45798 0.25150 0.13739 0.35446 0.10131 0.08651 -0.00754 0.03081 0.00393 0.00404 0.01181 0.01842 0.02005 0.27146 0.49364 0.03004 -0.02707 0.01377 0.00524 0.00558 1.10437 0.88484 0.23415 0.23224 0.17260 0.75713 0.53318 0.53447 0.44993 0.36849 0.22767 0.12645 0.36181 -0.06547 -0.02025 -0.24929 -0.05457 0.00438 0.00967 0.01178 0.02398 0.02399 1.10441 0.88468 0.23663 0.23026 0.17083 0.75459 0.52678 0.52533 0.43526 0.45772 0.23568 0.15053 0.37152 0.03215 0.07516 0.04035 0.03635 0.00379 0.00520 0.00992 0.02161 0.01699 1.10443 0.88467 0.23439 0.23399 0.16782 0.75669 0.52954 0.52581 0.42886 0.45203 0.13706 0.24129 0.36213 0.09462 -0.04744 0.12849 0.02239 0.00378 0.01127 0.00410 0.02277 0.01583 0.27153 0.49452 0.03501 -0.02339 0.01324 0.00565 0.00592 0.27150 0.49425 0.03323 -0.02485 0.00443 0.01451 0.00574 0.24779 0.35625 0.11143 0.06638 0.01255 0.02491 0.00757 0.26717 0.52491 0.15560 -0.08801 0.00165 0.00318 0.00686 0.77751 1.18745 0.89438 1.08855 0.97945 1.07860 -0.18920 -0.05272 -0.10810 -0.06753 1.54193 1.54478 1.54432 0.42897 0.42372 0.42460 0.38377 0.35386 0.35848 1.03335 0.95238 0.96804 0.60433 0.48513 0.47638 0.00237 0.00097 0.00424 0.00132 0.00139 0.77750 1.18746 0.89407 1.08903 0.98331 1.05985 -0.07307 -0.03613 -0.08569 -0.06838 1.54492 1.54404 1.54182 0.42338 0.42498 0.42921 0.35341 0.36289 0.38407 0.94051 0.96401 1.04304 0.43657 0.46690 0.57934 0.00205 0.00140 0.00144 0.00254 0.00601 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C C C H H C O C C C C C C H H B N C H H H C H H H C H C H C C C H H H H Cl Cl -0.011712 -0.006027 -0.334203 0.239255 0.130399 -0.170008 0.167250 0.203314 -0.084970 -0.004763 0.154038 -0.480722 0.578229 0.007035 -0.401044 -0.493035 0.210678 0.206477 -0.498476 0.244094 -0.434487 0.235840 0.239903 0.271941 -0.396474 0.228404 0.202024 0.265320 -0.424005 0.197765 -0.334788 0.207332 0.328443 -0.325752 -0.314539 0.197520 0.201189 0.173110 0.128631 -0.122714 -0.180472 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 91 92 93 94 95 96 97 98 99 100 O O O O O V V V V V -0.345779 -0.341607 -0.328019 -0.303403 -0.273225 -0.002771 -0.002422 0.028420 0.033135 0.039335 1.307893 2.390657 1.930460 1.247842 1.444190 1.406104 1.363777 0.184628 1.319086 1.063674 1.841210159589D+03 9.5662 12.5508 0.4382 15.7869 -181.1680 -116.2590 -164.9496 -29.2389 -3.9249 -0.3142 -27.0425 37.8666 -10.8241 -29.2389 -3.9249 -0.3142 239.9402 165.2981 -23.3130 -0.0599 103.2494 -5.9689 -19.8915 37.0521 -20.5825 -7.9081 -6852.9039 -4400.3075 -462.2149 -504.1667 -106.2342 -414.4385 93.1242 -72.9871 144.2053 -1869.7072 -1276.9630 -968.6624 57.1016 -20.7225 -86.8820 0 -1847.0386547 8.209E-9 4.964E-6 -20.1054351,28.1528697,-8.0474346,-21.7384165,-2.9180601,-0.2335771 C01 [X(C20H16B1Cl2N1O1)] 3.7636388 4.9378494 0.1723962 -0.000002493 0.000000044 -0.000001808 0.000005377 -0.000003965 0.000000735 -0.000002552 0.000001010 0.000001777 0.000002538 0.000000397 0.000002940 0.000005688 -0.000000512 0.000000561 -0.000000324 0.000008298 0.000004542 0.000000473 -0.000000197 0.000003410 0.000001520 -0.000000072 0.000003586 -0.000006764 0.000003862 0.000001340 0.000005689 0.000001263 0.000001038 0.000006770 0.000002370 0.000000608 -0.000011822 -0.000002369 0.000003757 0.000002926 -0.000007108 -0.000002296 -0.000000080 -0.000008068 0.000008381 -0.000003513 0.000004113 -0.000000692 0.000002717 -0.000002077 -0.000007514 -0.000001018 0.000000120 -0.000002280 -0.000003521 0.000001252 -0.000003666 0.000011575 0.000001943 0.000010567 -0.000013939 0.000018538 -0.000009806 0.000003576 0.000008998 -0.000002032 -0.000001039 -0.000000614 -0.000000398 -0.000001813 0.000000493 -0.000000482 -0.000000677 -0.000002128 -0.000002824 0.000000772 -0.000003428 0.000009591 -0.000001460 -0.000000693 -0.000004202 -0.000001054 -0.000002035 -0.000006732 0.000000526 -0.000002955 -0.000002936 -0.000004439 0.000005867 -0.000001234 -0.000000262 0.000000522 -0.000000788 -0.000001221 -0.000005962 -0.000000153 0.000000272 0.000001761 0.000000836 0.000006331 -0.000000310 -0.000000208 -0.000000066 0.000002743 0.000001965 -0.000001843 -0.000001695 0.000002261 0.000000676 0.000000661 0.000002365 0.000001753 0.000000741 0.000003324 0.000008026 -0.000018296 -0.000015166 -0.000004434 -0.000006903 0.000006215 -0.000002162 0.000003888 -0.000005434 -0.000000709 0.000000504 0.000000849 351.9370999999999 AuxInfo=1/0/N:21,25,34,31,35,29,3,15,2,16,33,4,13,1,14,9,5,11,6,12,19,40,41,20,10/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4,24.4/rA:41nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHB4N4CHHHCHHHC3HC3HC3C3C3HHHHClCl/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s20;s21;s21;s21;s20;s25;s25;s25;s13;s29;s29;s31;s9s31;s33;s4s34;s34;s35;s20;s19;s19;s19;/rC:-1.4725,-1.7791,.2937;-1.2383,-3.1726,.2154;.0262,-3.7261,.1897;1.1708,-2.9042,.2154;.9739,-1.5127,.2829;-.3338,-1.0096,.3454;-2.1006,-3.829,.1761;.1465,-4.803,.1372;2.0881,-.6268,.2364;-.5101,.3574,.4751;1.8339,.7683,.1701;.5014,1.1985,.2165;2.8662,1.705,-.0073;.181,2.5153,-.0039;2.5175,3.0714,-.1549;1.1992,3.4682,-.1711;3.3001,3.81,-.2825;.9556,4.5133,-.3209;-2.9161,-1.07,.4057;-1.2578,2.8126,-.0478;-1.7972,3.2156,1.2862;-1.3292,4.1525,1.5855;-2.8767,3.331,1.2004;-1.5643,2.4259,1.9973;-1.643,3.767,-1.123;-2.7298,3.7823,-1.1827;-1.2694,4.7604,-.8828;-1.2219,3.4163,-2.0628;4.2018,1.194,-.0483;5.0251,1.8904,-.1625;4.4463,-.1469,.033;5.4687,-.5074,-.017;3.3913,-1.1047,.1521;3.5842,-2.5248,.1409;2.524,-3.3793,.1634;4.5956,-2.9144,.0913;2.6925,-4.4507,.132;-1.7332,1.9121,-.2846;-3.0651,-.4558,1.429;-3.1104,.3043,-1.016;-4.3322,-2.2792,.1885; Gaussian 16 GINC-IRENE6222 PENASFRA cl_naphtoxanthene_h2 AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.9370999999999 AuxInfo=1/0/N:21,25,34,31,35,29,3,15,2,16,33,4,13,1,14,9,5,11,6,12,19,40,41,20,10/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4,24.4/rA:41nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHB4N4CHHHCHHHC3HC3HC3C3C3HHHHClCl/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s20;s21;s21;s21;s20;s25;s25;s25;s13;s29;s29;s31;s9s31;s33;s4s34;s34;s35;s20;s19;s19;s19;/rC:-1.4725,-1.7791,.2937;-1.2383,-3.1726,.2154;.0262,-3.7261,.1897;1.1708,-2.9042,.2154;.9739,-1.5127,.2829;-.3338,-1.0096,.3454;-2.1006,-3.829,.1761;.1465,-4.803,.1372;2.0881,-.6268,.2364;-.5101,.3574,.4751;1.8339,.7683,.1701;.5014,1.1985,.2165;2.8662,1.705,-.0073;.181,2.5153,-.0039;2.5175,3.0714,-.1549;1.1992,3.4682,-.1711;3.3001,3.81,-.2825;.9556,4.5133,-.3209;-2.9161,-1.07,.4057;-1.2578,2.8126,-.0478;-1.7972,3.2156,1.2862;-1.3292,4.1525,1.5855;-2.8767,3.331,1.2004;-1.5643,2.4259,1.9973;-1.643,3.767,-1.123;-2.7298,3.7823,-1.1827;-1.2694,4.7604,-.8828;-1.2219,3.4163,-2.0628;4.2018,1.194,-.0483;5.0251,1.8904,-.1625;4.4463,-.1469,.033;5.4687,-.5074,-.017;3.3913,-1.1047,.1521;3.5842,-2.5248,.1409;2.524,-3.3793,.1634;4.5956,-2.9144,.0913;2.6925,-4.4507,.132;-1.7332,1.9121,-.2846;-3.0651,-.4558,1.429;-3.1104,.3043,-1.016;-4.3322,-2.2792,.1885; cl_naphtoxanthene_h2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 19 20 20 21 21 21 25 25 25 29 29 31 31 33 34 34 35 38 2 6 19 3 7 4 8 5 35 6 9 10 11 33 12 12 13 14 15 29 16 20 16 17 18 39 40 41 21 25 22 23 24 26 27 28 30 31 32 33 34 35 36 37 39 1.4152 1.3753 1.6123 1.3806 1.0843 1.4093 1.0849 1.4069 1.4352 1.4026 1.4243 1.3844 1.4196 1.3906 1.3407 1.401 1.4052 1.373 1.4179 1.4305 1.4046 1.4699 1.3768 1.0836 1.0835 1.2028 1.9868 1.8747 1.4943 1.4884 1.0892 1.089 1.0879 1.0886 1.0882 1.0879 1.0844 1.3654 1.0853 1.43 1.4332 1.3619 1.0849 1.085 3.2121 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 39 39 40 14 14 21 20 20 20 22 22 23 20 20 20 26 26 27 13 13 30 29 29 32 9 9 31 33 33 35 4 4 34 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 31 31 31 33 33 33 34 34 34 35 35 35 39 6 19 19 3 7 7 4 8 8 5 35 35 6 9 9 5 10 10 11 33 33 12 12 13 13 11 14 14 15 29 29 16 20 20 16 17 17 15 18 18 39 40 41 40 41 41 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 30 31 31 32 33 33 31 34 34 35 36 36 34 37 37 38 114.588 125.8064 119.5128 123.182 117.8037 119.0142 120.644 120.0267 119.3251 117.6492 124.8888 117.4585 119.168 120.2776 120.5108 124.7178 116.7866 118.4948 118.211 121.4177 120.1846 120.3552 118.07 121.9661 119.8819 122.0967 117.1636 120.7396 118.352 116.8296 124.809 120.0369 115.2934 124.6696 120.956 119.4416 119.5829 119.8192 120.5153 119.6638 113.2414 110.0024 112.6197 104.0898 109.5352 106.8224 112.4098 113.8683 112.2431 108.7956 108.4221 108.0908 110.8789 110.6603 109.9132 107.8836 109.6973 108.4936 109.999 110.0983 110.6113 118.8452 121.0836 120.0633 119.4889 122.0485 118.4467 117.7888 117.8526 124.3167 121.1197 118.794 120.0723 121.7936 118.3201 119.8837 82.5992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 19 19 2 2 19 19 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 35 35 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 33 33 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 29 29 11 11 15 15 12 12 20 20 12 12 16 16 13 13 17 17 1 40 41 14 14 14 25 25 25 14 14 14 21 21 21 13 13 30 30 29 29 32 32 9 9 31 31 33 33 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 31 31 31 31 33 33 33 33 34 34 34 34 2 2 2 2 6 6 6 6 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 35 35 35 35 6 6 6 6 9 9 9 9 10 10 11 11 11 11 33 33 33 33 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 29 29 29 29 16 16 16 16 20 20 20 20 16 16 16 16 39 39 39 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 3 7 3 7 5 10 5 10 39 40 41 39 40 41 4 8 4 8 5 35 5 35 6 9 6 9 34 37 34 37 1 10 1 10 11 33 11 33 12 12 12 13 12 13 31 34 31 34 11 14 10 14 10 14 15 29 15 29 16 20 16 20 16 17 16 17 30 31 30 31 15 18 15 18 21 25 21 25 14 18 14 18 38 38 38 22 23 24 22 23 24 26 27 28 26 27 28 32 33 32 33 9 34 9 34 35 36 35 36 4 37 4 37 -0.1168 179.7568 -176.5735 3.3001 2.1044 -177.5696 178.8026 -0.8714 117.1081 -126.8977 -7.8642 -59.1892 56.8049 175.8384 -1.2527 179.4948 178.8752 -0.3773 0.7056 -178.5965 179.9633 0.6612 1.1263 -176.4847 -179.5188 2.8702 177.4528 -1.9576 -1.8506 178.7391 -2.6731 176.9957 174.9321 -5.399 173.6837 -1.3578 -3.895 -178.9364 -164.0603 16.2446 2.8933 -173.8075 177.9981 1.2974 176.4963 -1.254 1.5515 -176.1988 -17.8335 162.1895 7.8987 -172.1251 -175.3293 4.6468 175.7319 -3.2093 -0.9105 -179.8517 174.7686 -5.3389 -5.2087 174.6837 -2.2353 179.3766 176.614 -1.7742 -178.6986 2.322 2.4363 -176.5432 2.0158 -178.4699 -177.866 1.6483 92.5162 -138.4176 -87.597 41.4692 1.7195 -177.7989 -179.8946 0.587 87.906 -31.5402 -145.4728 64.4399 -174.8852 -55.7763 -65.4659 55.209 174.3179 170.1773 -70.0065 50.9244 -60.6723 59.1439 -179.9252 179.0058 0.4738 0.0387 -178.4933 -2.4487 175.143 179.0046 -3.4037 2.3127 -179.048 -175.2775 3.3618 -0.7579 178.6435 -179.3799 0.0214 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00267 0.00293 0.00450 0.00607 0.00718 0.01221 0.01388 0.01445 0.01470 0.01545 0.01646 0.01690 0.01763 0.01836 0.01928 0.01951 0.01979 0.02062 0.02172 0.02230 0.02250 0.02309 0.02449 0.02559 0.02572 0.02605 0.02650 0.02723 0.02850 0.03216 0.03253 0.04057 0.05983 0.06034 0.06086 0.06137 0.06510 0.07957 0.09474 0.11351 0.11434 0.11561 0.11588 0.12022 0.12099 0.12232 0.12339 0.12506 0.13103 0.13221 0.13815 0.15169 0.15532 0.16151 0.16934 0.17072 0.17445 0.17624 0.18115 0.18411 0.18586 0.18944 0.18964 0.19377 0.19574 0.19740 0.19917 0.20351 0.20776 0.21276 0.21533 0.22242 0.22319 0.24692 0.25314 0.26373 0.27098 0.28973 0.30252 0.31390 0.31779 0.31951 0.33428 0.35003 0.35130 0.35245 0.35275 0.35383 0.35641 0.35739 0.35773 0.35905 0.36005 0.36093 0.36138 0.36246 0.36481 0.36681 0.36854 0.37299 0.37876 0.38740 0.40486 0.40763 0.43191 0.44429 0.44837 0.45764 0.46836 0.48511 0.50691 0.51451 0.51615 0.52431 2.04747 4.81684 16.04057 Angle between quadratic step and forces= 84.17 degrees. 1 2 0.00026243 0.00000008 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.67441 2.59890 3.04679 2.60903 2.04905 2.66327 2.05009 2.65869 2.71214 2.65060 2.69149 2.61606 2.68259 2.62783 2.53347 2.64742 2.65550 2.59465 2.67943 2.70334 2.65426 2.77762 2.60177 2.04763 2.04757 2.27289 3.75449 3.54262 2.82384 2.81263 2.05823 2.05792 2.05579 2.05709 2.05634 2.05578 2.04922 2.58028 2.05086 2.70222 2.70828 2.57359 2.05023 2.05035 6.07002 1.99994 2.19574 2.08589 2.14993 2.05606 2.07719 2.10564 2.09486 2.08262 2.05337 2.17972 2.05004 2.07987 2.09924 2.10331 2.17674 2.03831 2.06812 2.06317 2.11914 2.09762 2.10059 2.06071 2.12871 2.09233 2.13099 2.04489 2.10730 2.06563 2.03906 2.17833 2.09504 2.01225 2.17590 2.11108 2.08465 2.08712 2.09124 2.10339 2.08853 1.97644 1.91990 1.96558 1.81671 1.91175 1.86440 1.96192 1.98738 1.95901 1.89884 1.89232 1.88654 1.93520 1.93139 1.91835 1.88292 1.91458 1.89357 1.91984 1.92158 1.93053 2.07424 2.11331 2.09550 2.08548 2.13015 2.06729 2.05580 2.05692 2.16974 2.11394 2.07335 2.09566 2.12570 2.06508 2.09236 1.44163 -0.00204 3.13735 -3.08179 0.05760 0.03673 -3.09917 3.12069 -0.01521 2.04392 -2.21478 -0.13726 -1.03305 0.99143 3.06896 -0.02186 3.13278 3.12196 -0.00659 0.01232 -3.11710 3.14095 0.01154 0.01966 -3.08024 -3.13319 0.05009 3.09714 -0.03417 -0.03230 3.11959 -0.04666 3.08916 3.05314 -0.09423 3.03135 -0.02370 -0.06798 -3.12303 -2.86339 0.28352 0.05050 -3.03351 3.10665 0.02264 3.08044 -0.02189 0.02708 -3.07525 -0.31125 2.83074 0.13786 -3.00415 -3.06007 0.08110 3.06710 -0.05601 -0.01589 -3.13900 3.05029 -0.09318 -0.09091 3.04881 -0.03901 3.13071 3.08250 -0.03097 -3.11888 0.04053 0.04252 -3.08126 0.03518 -3.11489 -3.10435 0.02877 1.61471 -2.41584 -1.52886 0.72377 0.03001 -3.10318 -3.13975 0.01024 1.53425 -0.55048 -2.53898 1.12469 -3.05232 -0.97348 -1.14260 0.96358 3.04242 2.97015 -1.22184 0.88880 -1.05893 1.03226 -3.14029 3.12424 0.00827 0.00068 -3.11530 -0.04274 3.05682 3.12422 -0.05941 0.04036 -3.12498 -3.05917 0.05867 -0.01323 3.11792 -3.13077 0.00037 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00014 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 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0.00000 0.00000 0.00001 -0.00002 0.00001 0.00008 -0.00002 0.00001 0.00009 -0.00005 -0.00012 -0.00004 0.00004 0.00002 0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00003 0.00001 0.00005 -0.00000 -0.00002 -0.00002 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00049 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00001 -0.00005 -0.00015 0.00000 -0.00015 -0.00015 -0.00000 -0.00015 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00002 0.00002 0.00010 -0.00001 0.00006 -0.00008 -0.00007 -0.00004 -0.00003 -0.00003 0.00003 -0.00010 -0.00004 -0.00015 -0.00002 -0.00008 0.00006 0.00026 0.00021 0.00003 0.00019 -0.00010 0.00006 -0.00009 -0.00004 0.00004 0.00009 -0.00026 -0.00036 0.00014 0.00024 -0.00002 0.00009 -0.00018 -0.00012 -0.00001 0.00004 0.00003 -0.00014 -0.00007 -0.00023 -0.00008 -0.00001 -0.00014 -0.00006 0.00006 0.00009 0.00012 0.00015 -0.00003 -0.00001 0.00016 0.00017 -0.00040 -0.00037 -0.00058 -0.00055 0.00010 0.00009 0.00003 0.00001 0.00008 0.00001 0.00012 -0.00029 -0.00025 -0.00029 -0.00033 -0.00029 -0.00033 -0.00009 -0.00007 -0.00007 -0.00009 -0.00008 -0.00008 -0.00002 0.00001 0.00001 0.00004 -0.00007 -0.00013 -0.00004 -0.00010 0.00006 0.00003 0.00012 0.00008 -0.00002 -0.00004 0.00002 -0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00015 0.00001 0.00000 -0.00005 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00141 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00008 -0.00002 0.00001 0.00009 -0.00005 -0.00012 -0.00004 0.00004 0.00002 0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00003 0.00001 0.00005 -0.00000 -0.00002 -0.00002 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00049 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00001 -0.00005 -0.00015 0.00000 -0.00015 -0.00015 -0.00000 -0.00015 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00002 0.00002 0.00010 -0.00001 0.00006 -0.00008 -0.00007 -0.00004 -0.00003 -0.00003 0.00003 -0.00010 -0.00004 -0.00015 -0.00002 -0.00008 0.00006 0.00026 0.00021 0.00003 0.00019 -0.00010 0.00006 -0.00009 -0.00004 0.00004 0.00009 -0.00026 -0.00036 0.00014 0.00024 -0.00002 0.00009 -0.00018 -0.00012 -0.00001 0.00004 0.00003 -0.00014 -0.00007 -0.00023 -0.00008 -0.00001 -0.00014 -0.00006 0.00006 0.00009 0.00012 0.00015 -0.00003 -0.00001 0.00016 0.00017 -0.00040 -0.00037 -0.00058 -0.00055 0.00010 0.00009 0.00003 0.00001 0.00008 0.00001 0.00012 -0.00029 -0.00025 -0.00029 -0.00033 -0.00029 -0.00033 -0.00009 -0.00007 -0.00007 -0.00009 -0.00008 -0.00008 -0.00002 0.00001 0.00001 0.00004 -0.00007 -0.00013 -0.00004 -0.00010 0.00006 0.00003 0.00012 0.00008 -0.00002 -0.00004 0.00002 -0.00000 2.67442 2.59890 3.04677 2.60901 2.04904 2.66327 2.05009 2.65869 2.71213 2.65061 2.69149 2.61607 2.68259 2.62785 2.53347 2.64744 2.65549 2.59464 2.67943 2.70333 2.65427 2.77764 2.60176 2.04763 2.04757 2.27288 3.75464 3.54263 2.82385 2.81258 2.05823 2.05793 2.05580 2.05709 2.05633 2.05578 2.04922 2.58029 2.05086 2.70221 2.70828 2.57359 2.05023 2.05035 6.07143 1.99995 2.19569 2.08592 2.14993 2.05606 2.07719 2.10563 2.09487 2.08261 2.05337 2.17971 2.05005 2.07988 2.09924 2.10330 2.17672 2.03833 2.06812 2.06317 2.11913 2.09762 2.10056 2.06070 2.12870 2.09235 2.13098 2.04492 2.10729 2.06563 2.03907 2.17832 2.09504 2.01226 2.17588 2.11107 2.08465 2.08712 2.09125 2.10337 2.08854 1.97651 1.91988 1.96560 1.81680 1.91170 1.86429 1.96188 1.98741 1.95904 1.89886 1.89234 1.88650 1.93522 1.93140 1.91832 1.88293 1.91463 1.89357 1.91983 1.92156 1.93051 2.07424 2.11331 2.09550 2.08547 2.13014 2.06730 2.05580 2.05692 2.16973 2.11394 2.07335 2.09565 2.12569 2.06508 2.09236 1.44114 -0.00203 3.13735 -3.08179 0.05760 0.03674 -3.09922 3.12071 -0.01526 2.04378 -2.21478 -0.13741 -1.03319 0.99143 3.06881 -0.02187 3.13278 3.12195 -0.00658 0.01231 -3.11706 3.14094 0.01156 0.01968 -3.08014 -3.13321 0.05016 3.09705 -0.03423 -0.03234 3.11956 -0.04668 3.08919 3.05304 -0.09427 3.03120 -0.02372 -0.06806 -3.12297 -2.86313 0.28373 0.05053 -3.03332 3.10655 0.02270 3.08035 -0.02193 0.02712 -3.07515 -0.31152 2.83038 0.13800 -3.00391 -3.06009 0.08119 3.06693 -0.05613 -0.01590 -3.13896 3.05032 -0.09332 -0.09098 3.04857 -0.03909 3.13071 3.08236 -0.03103 -3.11882 0.04062 0.04264 -3.08111 0.03516 -3.11490 -3.10419 0.02894 1.61431 -2.41621 -1.52943 0.72323 0.03011 -3.10309 -3.13973 0.01026 1.53433 -0.55047 -2.53886 1.12439 -3.05258 -0.97377 -1.14293 0.96329 3.04209 2.97007 -1.22192 0.88872 -1.05902 1.03218 -3.14036 3.12422 0.00828 0.00068 -3.11526 -0.04281 3.05669 3.12418 -0.05951 0.04043 -3.12495 -3.05905 0.05876 -0.01325 3.11788 -3.13076 0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000011 0.001249 0.000262 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.948418e-08 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 R45 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 19 20 20 21 21 21 25 25 25 29 29 31 31 33 34 34 35 38 2 6 19 3 7 4 8 5 35 6 9 10 11 33 12 12 13 14 15 29 16 20 16 17 18 39 40 41 21 25 22 23 24 26 27 28 30 31 32 33 34 35 36 37 39 1.4152 1.3753 1.6123 1.3806 1.0843 1.4093 1.0849 1.4069 1.4352 1.4026 1.4243 1.3844 1.4196 1.3906 1.3407 1.401 1.4052 1.373 1.4179 1.4305 1.4046 1.4699 1.3768 1.0836 1.0835 1.2028 1.9868 1.8747 1.4943 1.4884 1.0892 1.089 1.0879 1.0886 1.0882 1.0879 1.0844 1.3654 1.0853 1.43 1.4332 1.3619 1.0849 1.085 3.2121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 39 39 40 14 14 21 20 20 20 22 22 23 20 20 20 26 26 27 13 13 30 29 29 32 9 9 31 33 33 35 4 4 34 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 31 31 31 33 33 33 34 34 34 35 35 35 39 6 19 19 3 7 7 4 8 8 5 35 35 6 9 9 5 10 10 11 33 33 12 12 13 13 11 14 14 15 29 29 16 20 20 16 17 17 15 18 18 39 40 41 40 41 41 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 30 31 31 32 33 33 31 34 34 35 36 36 34 37 37 38 114.588 125.8064 119.5128 123.182 117.8037 119.0142 120.644 120.0267 119.3251 117.6492 124.8888 117.4585 119.168 120.2776 120.5108 124.7178 116.7866 118.4948 118.211 121.4177 120.1846 120.3552 118.07 121.9661 119.8819 122.0967 117.1636 120.7396 118.352 116.8296 124.809 120.0369 115.2934 124.6696 120.956 119.4416 119.5829 119.8192 120.5153 119.6638 113.2414 110.0024 112.6197 104.0898 109.5352 106.8224 112.4098 113.8683 112.2431 108.7956 108.4221 108.0908 110.8789 110.6603 109.9132 107.8836 109.6973 108.4936 109.999 110.0983 110.6113 118.8452 121.0836 120.0633 119.4889 122.0485 118.4467 117.7888 117.8526 124.3167 121.1197 118.794 120.0723 121.7936 118.3201 119.8837 82.5992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 6 6 19 19 2 2 19 19 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 35 35 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 33 33 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 29 29 11 11 15 15 12 12 20 20 12 12 16 16 13 13 17 17 1 40 41 14 14 14 25 25 25 14 14 14 21 21 21 13 13 30 30 29 29 32 32 9 9 31 31 33 33 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 31 31 31 31 33 33 33 33 34 34 34 2 2 2 2 6 6 6 6 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 35 35 35 35 6 6 6 6 9 9 9 9 10 10 11 11 11 11 33 33 33 33 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 29 29 29 29 16 16 16 16 20 20 20 20 16 16 16 16 39 39 39 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 3 7 3 7 5 10 5 10 39 40 41 39 40 41 4 8 4 8 5 35 5 35 6 9 6 9 34 37 34 37 1 10 1 10 11 33 11 33 12 12 12 13 12 13 31 34 31 34 11 14 10 14 10 14 15 29 15 29 16 20 16 20 16 17 16 17 30 31 30 31 15 18 15 18 21 25 21 25 14 18 14 18 38 38 38 22 23 24 22 23 24 26 27 28 26 27 28 32 33 32 33 9 34 9 34 35 36 35 36 4 37 4 -0.1168 179.7568 -176.5735 3.3001 2.1044 -177.5696 178.8026 -0.8714 117.1081 -126.8977 -7.8642 -59.1892 56.8049 175.8384 -1.2527 179.4948 178.8752 -0.3773 0.7056 -178.5965 179.9633 0.6612 1.1263 -176.4847 -179.5188 2.8702 177.4528 -1.9576 -1.8506 178.7391 -2.6731 176.9957 174.9321 -5.399 173.6837 -1.3578 -3.895 -178.9364 -164.0603 16.2446 2.8933 -173.8075 177.9981 1.2974 176.4963 -1.254 1.5515 -176.1988 -17.8335 162.1895 7.8987 -172.1251 -175.3293 4.6468 175.7319 -3.2093 -0.9105 -179.8517 174.7686 -5.3389 -5.2087 174.6837 -2.2353 179.3766 176.614 -1.7742 -178.6986 2.322 2.4363 -176.5432 2.0158 -178.4699 -177.866 1.6483 92.5162 -138.4176 -87.597 41.4692 1.7195 -177.7989 -179.8946 0.587 87.906 -31.5402 -145.4728 64.4399 -174.8852 -55.7763 -65.4659 55.209 174.3179 170.1773 -70.0065 50.9244 -60.6723 59.1439 -179.9252 179.0058 0.4738 0.0387 -178.4933 -2.4487 175.143 179.0046 -3.4037 2.3127 -179.048 -175.2775 3.3618 -0.7579 178.6435 -179.3799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.415236 0.000000 2.459233 1.380637 0.000000 2.873798 2.424035 1.409340 0.000000 2.460906 2.766602 2.409553 1.406918 0.000000 1.375279 2.348190 2.744748 2.422883 1.402635 0.000000 2.147133 1.084308 2.129340 3.399781 3.850837 3.331519 0.000000 3.433612 2.140583 1.084862 2.158889 3.395855 3.829420 2.449449 0.000000 3.742899 4.188978 3.722865 2.455324 1.424277 2.454478 5.272862 4.606608 0.000000 2.350296 3.613744 4.128472 3.678390 2.395117 1.384362 4.488294 5.212989 2.788588 0.000000 4.175728 4.997169 4.844353 3.732118 2.440343 2.809018 6.051013 5.821314 1.419566 2.399164 0.000000 3.573271 4.704617 4.947532 4.156873 2.752854 2.364244 5.661006 6.012485 2.418565 1.340653 1.400956 0.000000 5.572639 6.378782 6.132032 4.916183 3.744189 4.211162 7.438263 7.054948 2.470227 3.667170 1.405230 2.428781 0.000000 4.611304 5.866412 6.246296 5.513426 4.115292 3.579296 6.744396 7.319709 3.683365 2.315879 2.411284 1.373030 2.804815 0.000000 6.296778 7.296054 7.247911 6.136670 4.856842 5.003522 8.309752 8.228854 3.743537 4.114511 2.424352 2.776811 1.417891 2.406581 0.000000 5.906610 7.084595 7.298206 6.384096 5.006603 4.760997 8.016057 8.343593 4.210044 3.607781 2.794372 2.405976 2.431927 1.404576 1.376796 0.000000 7.372075 8.342812 8.230082 7.061298 5.836271 6.068589 9.366479 9.181783 4.628484 5.197251 3.406842 3.860248 2.166768 3.388597 1.083562 2.131353 0.000000 6.772510 8.010851 8.307321 7.439887 6.056173 5.710329 8.898270 9.362538 5.292721 4.478013 3.877795 3.388631 3.411023 2.166195 2.132182 1.083526 2.447998 0.000000 1.612293 2.696716 3.969776 4.483659 3.917107 2.583698 2.886110 4.836046 5.026722 2.798489 5.098789 4.106276 6.427062 4.755421 6.854974 6.153372 7.932793 6.833051 0.000000 4.609390 5.991054 6.667833 6.216801 4.878362 3.951853 6.698546 7.746217 4.806791 2.619254 3.712860 2.402126 4.270364 1.469855 3.785732 2.545994 4.671621 2.804597 4.246207 0.000000 5.102731 6.501458 7.260506 6.885299 5.571626 4.569307 7.137960 8.330472 5.564333 3.237897 4.518841 3.239880 5.069771 2.463357 4.551307 3.341593 5.366195 3.441532 4.515974 1.494314 0.000000 6.072330 7.452729 8.115296 7.610764 6.252678 5.401415 8.141558 9.191111 6.028241 4.038149 4.843703 3.735189 5.111642 2.736320 4.358329 3.153904 5.003678 2.997410 5.584336 2.113774 1.089169 0.000000 5.376545 6.778791 7.697499 7.498637 6.255455 5.102690 7.274391 8.742571 6.422035 3.869003 5.460623 4.114276 6.089591 3.386001 5.567897 4.302654 6.370253 4.289254 4.472382 2.108890 1.089006 1.793786 0.000000 4.537988 5.884379 6.606465 6.250319 4.989522 4.005700 6.536691 7.658008 5.075498 2.776250 4.199366 2.990896 4.916135 2.656908 4.659444 3.664133 5.547584 4.010084 4.072155 2.103817 1.087879 1.790498 1.782253 0.000000 5.726706 7.079075 7.788206 7.362932 6.058072 5.165792 7.719780 8.845073 5.922359 3.932260 4.770039 3.604200 5.082296 2.479151 4.327987 3.012288 5.014217 2.820102 5.230102 1.488379 2.476300 2.753709 2.666458 3.397202 0.000000 5.889862 7.249208 8.115204 7.866306 6.625986 5.571196 7.757191 9.150082 6.683328 4.405218 5.634039 4.367541 6.083813 3.386447 5.394164 4.069370 6.096789 3.854760 5.109100 2.096501 2.699377 3.124360 2.429900 3.648406 1.088563 0.000000 6.647566 8.008720 8.651561 8.118224 6.763369 5.972921 8.694157 9.721295 6.445684 4.669748 5.164875 4.126934 5.215858 2.813657 4.209935 2.875870 4.705709 2.308110 6.193949 2.119234 2.714657 2.542717 2.994300 3.719084 1.088166 1.783061 0.000000 5.710391 6.971733 7.592531 7.131883 5.883852 5.116316 7.634058 8.618033 5.708698 4.037906 4.619095 3.617202 4.885330 2.649348 4.212216 3.072958 4.875718 2.996471 5.393602 2.103787 3.403966 3.723327 3.659737 4.193165 1.087869 1.783900 1.789136 0.000000 6.415110 6.980843 6.457521 5.104078 4.225526 5.057920 8.062269 7.241813 2.804224 4.814058 2.415727 3.709799 1.430545 4.232523 2.524404 3.768536 2.776927 4.650744 7.483077 5.694444 6.469556 6.481782 7.498663 6.241012 6.475853 7.485552 6.584005 6.197842 0.000000 7.476123 8.062781 7.527187 6.163351 5.309602 6.114434 9.143381 8.288103 3.888586 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2.2383) 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 5.42D-14 1.00D-09 XBig12= 2.21D+02 6.83D+00. AX will form 40 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.42D-14 1.00D-09 XBig12= 2.30D+01 4.62D-01. 123 vectors produced by pass 2 Test12= 5.42D-14 1.00D-09 XBig12= 7.29D-01 1.09D-01. 123 vectors produced by pass 3 Test12= 5.42D-14 1.00D-09 XBig12= 8.81D-03 1.28D-02. 123 vectors produced by pass 4 Test12= 5.42D-14 1.00D-09 XBig12= 9.99D-05 1.12D-03. 123 vectors produced by pass 5 Test12= 5.42D-14 1.00D-09 XBig12= 1.01D-06 9.86D-05. 123 vectors produced by pass 6 Test12= 5.42D-14 1.00D-09 XBig12= 8.34D-09 5.64D-06. 67 vectors produced by pass 7 Test12= 5.42D-14 1.00D-09 XBig12= 5.87D-11 4.51D-07. 8 vectors produced by pass 8 Test12= 5.42D-14 1.00D-09 XBig12= 4.15D-13 3.32D-08. 3 vectors produced by pass 9 Test12= 5.42D-14 1.00D-09 XBig12= 2.86D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 939 with 126 vectors. Isotropic polarizability for W= 0.000000 345.69 Bohr**3. 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0|6D+1|6D-1|6D+2|6D-2|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|35 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|41 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10446 0.88468 0.24044 0.23018 0.16192 0.75738 0.55146 0.52751 0.41842 0.44630 0.23381 0.17467 0.34354 0.28145 0.09548 -0.43684 -0.05859 0.00371 0.00852 0.00901 0.01409 0.02012 1.10447 0.88466 0.23860 0.23275 0.16127 0.75921 0.53362 0.52897 0.41547 0.46295 0.19844 0.21043 0.35595 0.04482 0.07873 -0.29482 0.03056 0.00376 0.00698 0.00852 0.01710 0.02359 1.10438 0.88471 0.23690 0.22887 0.17420 0.75176 0.53002 0.51864 0.44350 0.46657 0.13389 0.25264 0.37964 0.11480 -0.09606 0.11661 0.03604 0.00382 0.01068 0.00355 0.02145 0.01759 1.10440 0.88482 0.23489 0.23282 0.16897 0.76030 0.53647 0.53320 0.44281 0.34667 0.13093 0.21565 0.35661 0.00518 -0.22058 -0.03907 -0.00819 0.00429 0.01192 0.01045 0.02611 0.02210 1.10429 0.88478 0.23181 0.23778 0.17847 0.75439 0.52896 0.53924 0.46405 0.35161 0.14255 0.23687 0.36182 -0.06658 0.03682 -0.08961 -0.09920 0.00466 0.01131 0.01087 0.02127 0.02344 1.10457 0.88450 0.25618 0.17705 0.18874 0.76042 0.55887 0.44046 0.47477 0.44598 0.19059 -0.05313 0.36836 0.23954 0.06231 -0.11959 0.07497 0.00725 0.01279 0.02030 0.04452 0.03057 0.27194 0.48023 0.04906 0.00633 0.01214 0.00771 0.00534 0.27175 0.49560 0.04014 -0.03569 0.00423 0.01452 0.00614 1.10434 0.88475 0.24016 0.23126 0.17242 0.75846 0.54060 0.53199 0.44877 0.36623 0.18274 0.22997 0.35234 -0.09995 -0.10540 0.06120 0.10960 0.00468 0.01267 0.01021 0.02436 0.02358 1.08446 0.90857 0.33680 0.27720 0.36356 0.98427 0.71329 0.61883 0.75521 0.87469 0.49983 0.37215 0.60345 -0.08421 -0.12031 -0.11938 -0.07959 0.00206 0.00223 0.00271 0.00419 0.00478 1.10428 0.88475 0.23256 0.23782 0.17891 0.75565 0.52896 0.54077 0.46506 0.36148 0.15579 0.24382 0.35842 -0.00781 0.00945 -0.14679 -0.12954 0.00487 0.00975 0.01195 0.02474 0.02108 1.10449 0.88453 0.22410 0.22683 0.17949 0.76198 0.51315 0.51438 0.45851 0.38390 0.04729 0.07145 0.30785 0.11494 0.27666 0.15794 0.12849 0.00972 0.02021 0.02180 0.03665 0.03635 1.10441 0.88481 0.23360 0.23372 0.16758 0.76166 0.53649 0.53447 0.43937 0.34162 0.16337 0.17482 0.34758 -0.19665 -0.16639 -0.18772 -0.02615 0.00461 0.01149 0.01144 0.02213 0.02550 1.10431 0.88472 0.18806 0.24206 0.21195 0.74095 0.46310 0.53574 0.51988 0.42303 0.01969 0.19168 0.42278 0.19570 -0.08978 -0.07461 -0.06799 0.00669 0.00959 0.01233 0.03156 0.02149 1.10438 0.88473 0.23451 0.22859 0.17621 0.75135 0.52484 0.52284 0.44793 0.46327 0.19273 0.21168 0.36770 0.24678 -0.05315 0.01840 0.02140 0.00395 0.00813 0.00691 0.01662 0.02126 1.10439 0.88467 0.23681 0.22925 0.17355 0.75228 0.53047 0.51930 0.44137 0.45745 0.16439 0.22469 0.36716 0.25522 -0.03686 0.09813 0.03229 0.00412 0.01369 0.00472 0.01658 0.01936 0.27106 0.49214 0.02734 -0.02637 0.00966 0.00922 0.00628 0.27077 0.49103 0.03578 -0.02964 0.00479 0.01455 0.00624 1.13273 0.85489 0.15144 0.12960 0.14650 0.62439 0.38801 0.34808 0.37846 0.28909 0.09735 0.14664 0.21009 0.14834 0.09263 0.09309 0.12084 0.02486 0.01974 0.03545 0.02928 0.03701 1.09541 0.89599 0.25539 0.27477 0.25411 0.85727 0.60336 0.62951 0.60135 0.68088 0.37661 0.43325 0.38280 -0.49865 -0.01106 -0.06645 -0.04702 0.00880 0.00859 0.00691 0.00724 0.00683 1.10440 0.88477 0.22585 0.22966 0.18026 0.74387 0.53492 0.54015 0.45128 0.52074 0.30896 0.34500 0.17338 0.12072 0.03800 0.01342 -0.03664 0.01498 0.00936 0.01380 0.01145 0.00616 0.27095 0.47278 -0.00096 -0.00014 0.00596 0.01139 0.00418 0.27017 0.46953 0.00804 -0.00947 0.01389 0.00488 0.00305 0.26983 0.46425 -0.01771 -0.01027 0.00480 0.00954 0.00761 1.10437 0.88483 0.23070 0.20681 0.19991 0.74041 0.54410 0.49951 0.48608 0.53244 0.34676 0.24807 0.22769 0.11217 0.00674 0.01073 -0.04069 0.01236 0.00733 0.01568 0.01378 0.00669 0.27006 0.46631 0.00036 0.01307 0.01392 0.00406 0.00382 0.27171 0.47281 0.02186 0.00967 0.00585 0.01208 0.00399 0.26986 0.46882 -0.01611 -0.00961 0.00592 0.00466 0.01114 1.10440 0.88470 0.22541 0.23974 0.17359 0.75330 0.51919 0.53050 0.44159 0.45635 0.20067 0.17591 0.37301 0.18342 0.02393 0.05225 0.02937 0.00381 0.00576 0.00877 0.01590 0.02244 0.27135 0.49408 0.03295 -0.02104 0.01048 0.00835 0.00608 1.10445 0.88465 0.22915 0.24046 0.16513 0.75863 0.52432 0.53406 0.42327 0.45798 0.25150 0.13739 0.35446 0.10131 0.08651 -0.00754 0.03081 0.00393 0.00404 0.01181 0.01842 0.02005 0.27146 0.49364 0.03004 -0.02707 0.01377 0.00524 0.00558 1.10437 0.88484 0.23415 0.23224 0.17260 0.75713 0.53318 0.53447 0.44993 0.36849 0.22767 0.12645 0.36181 -0.06547 -0.02025 -0.24929 -0.05457 0.00438 0.00967 0.01178 0.02398 0.02399 1.10441 0.88468 0.23663 0.23026 0.17083 0.75459 0.52678 0.52533 0.43526 0.45772 0.23568 0.15053 0.37152 0.03215 0.07516 0.04035 0.03635 0.00379 0.00520 0.00992 0.02161 0.01699 1.10443 0.88467 0.23439 0.23399 0.16782 0.75669 0.52954 0.52581 0.42886 0.45203 0.13706 0.24129 0.36213 0.09462 -0.04744 0.12849 0.02239 0.00378 0.01127 0.00410 0.02277 0.01583 0.27153 0.49452 0.03501 -0.02339 0.01324 0.00565 0.00592 0.27150 0.49425 0.03323 -0.02485 0.00443 0.01451 0.00574 0.24779 0.35625 0.11143 0.06638 0.01255 0.02491 0.00757 0.26717 0.52491 0.15560 -0.08801 0.00165 0.00318 0.00686 0.77751 1.18745 0.89438 1.08855 0.97945 1.07860 -0.18920 -0.05272 -0.10810 -0.06753 1.54193 1.54478 1.54432 0.42897 0.42372 0.42460 0.38377 0.35386 0.35848 1.03335 0.95238 0.96804 0.60433 0.48513 0.47638 0.00237 0.00097 0.00424 0.00132 0.00139 0.77750 1.18746 0.89407 1.08903 0.98331 1.05985 -0.07307 -0.03613 -0.08569 -0.06838 1.54492 1.54404 1.54182 0.42338 0.42498 0.42921 0.35341 0.36289 0.38407 0.94051 0.96401 1.04304 0.43657 0.46690 0.57934 0.00205 0.00140 0.00144 0.00254 0.00601 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C C C H H C O C C C C C C H H B N C H H H C H H H C H C H C C C H H H H Cl Cl -0.011712 -0.006026 -0.334203 0.239255 0.130399 -0.170008 0.167250 0.203314 -0.084970 -0.004763 0.154038 -0.480722 0.578228 0.007035 -0.401044 -0.493035 0.210678 0.206477 -0.498476 0.244094 -0.434487 0.235840 0.239903 0.271941 -0.396474 0.228404 0.202024 0.265320 -0.424005 0.197765 -0.334788 0.207332 0.328443 -0.325752 -0.314539 0.197520 0.201189 0.173110 0.128631 -0.122714 -0.180472 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 9 10 11 12 13 14 15 16 19 20 21 25 29 31 33 34 35 40 41 C C C C C C C O C C C C C C B N C C C C C C C Cl Cl -0.011712 0.161223 -0.130889 0.239255 0.130399 -0.170008 -0.084970 -0.004763 0.154038 -0.480722 0.578228 0.007035 -0.190366 -0.286558 -0.369845 0.417204 0.313197 0.299274 -0.226239 -0.127455 0.328443 -0.128232 -0.113350 -0.122714 -0.180472 -0.00000 427.433 11.088 430.428 -3.245 -14.448 179.197 391.519 8.831 397.226 -5.004 -10.642 200.981 -9.7230 -0.0024 -0.0021 -0.0013 6.8919 7.3640 37.0817 44.4299 56.3037 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.8164 44.0077 56.2798 83.8329 90.7029 114.2581 129.3079 154.5540 186.0518 191.0741 211.0292 234.8145 245.9265 254.9995 262.2110 276.8047 293.0785 299.6074 318.9171 371.6453 411.8881 421.1307 424.3120 451.5046 467.5562 476.0918 493.0826 507.4466 523.9968 550.0994 568.3890 589.2662 596.4813 629.0514 634.8829 649.4364 664.6376 674.5359 678.8485 704.5077 725.6443 750.6147 775.6775 799.1905 800.0822 809.1086 823.7302 854.6445 856.9638 873.9040 881.9491 946.9126 978.7848 999.1235 1001.2003 1005.5622 1008.6229 1016.3098 1021.4974 1040.9682 1071.2388 1087.2283 1129.7650 1143.8329 1172.1957 1175.6370 1180.9805 1198.3699 1201.2865 1216.6657 1221.1437 1250.8969 1256.2744 1266.7916 1282.1939 1317.1083 1325.3667 1368.7092 1393.8694 1416.2104 1452.3858 1454.5108 1468.1552 1471.2370 1472.9203 1476.5656 1483.0380 1486.1653 1495.9781 1498.3313 1509.7179 1514.9628 1524.7292 1546.7009 1557.0383 1579.7523 1666.8715 1671.2664 1678.5769 1692.6980 1722.8555 2520.5353 3081.6208 3089.1589 3112.3309 3185.3968 3187.6020 3188.6160 3189.3511 3192.0432 3196.2850 3198.0468 3203.4162 3205.3340 3206.1476 3211.6218 3221.1528 4.7938 5.9588 7.0804 5.4594 3.7625 6.8228 4.8060 4.6184 7.3482 8.8786 3.8135 1.1802 4.3951 6.2229 1.9149 2.2231 3.9490 3.6191 5.2047 4.9523 7.0306 4.4606 5.1763 4.7050 3.7629 4.5158 4.7373 4.9753 3.9494 5.9887 4.7682 5.3977 4.4431 5.3972 5.9911 4.6799 4.9056 4.6630 4.7552 5.4774 3.9830 5.6075 2.3865 4.2029 2.6149 5.4083 1.5835 3.4149 1.9056 1.6537 4.6148 3.6873 1.3191 2.0242 1.5531 1.3290 1.3127 1.3270 2.4652 2.0444 1.5827 1.1978 3.1880 2.5731 1.5900 1.3484 1.4003 2.0322 1.9393 2.3853 1.9983 2.0089 2.0726 1.6476 2.0483 2.5676 3.0694 5.5631 4.2507 5.2220 1.1860 1.7569 3.9895 3.8323 2.1238 1.2515 1.4163 1.1635 2.7582 1.5232 1.0582 1.0928 1.4446 2.9405 3.0476 4.0024 8.9935 6.8376 6.9188 8.2714 8.5163 1.0895 1.0371 1.0331 1.0739 1.0872 1.0876 1.1083 1.0890 1.1072 1.1080 1.1080 1.0968 1.0889 1.0963 1.0934 1.0959 0.0038 0.0068 0.0132 0.0226 0.0182 0.0525 0.0473 0.0650 0.1499 0.1910 0.1001 0.0383 0.1566 0.2384 0.0776 0.1004 0.1998 0.1914 0.3119 0.4030 0.7028 0.4661 0.5491 0.5651 0.4847 0.6031 0.6786 0.7548 0.6389 1.0677 0.9076 1.1043 0.9314 1.2583 1.4228 1.1629 1.2768 1.2500 1.2911 1.6018 1.2357 1.8615 0.8460 1.5816 0.9862 2.0860 0.6331 1.4696 0.8245 0.7441 2.1149 1.9479 0.7446 1.1905 0.9173 0.7918 0.7868 0.8075 1.5155 1.3053 1.0701 0.8342 2.3974 1.9835 1.2872 1.0980 1.1507 1.7195 1.6489 2.0803 1.7557 1.8521 1.9272 1.5578 1.9840 2.6244 3.1767 6.1403 4.8658 6.1709 1.4740 2.1899 5.0665 4.8874 2.7147 1.6076 1.8353 1.5141 3.6368 2.0147 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