Gaussian 16 GINC-IRENE6005 PENASFRA me_naphtoxanthene_hydride AS64L-G16RevC.02 12-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 305.05249999999984 -1 1 AuxInfo=1/0/N:21,25,29,33,42,39,43,37,3,15,2,16,41,4,13,1,14,9,5,11,6,12,19,20,10/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.4/rA:46nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHB4NCHHHCHHHCHHHCHHHC3HC3HC3C3C3HHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s13;s37;s37;s39;s9s39;s41;s4s42;s42;s43;s19;/rC:-2.2608,1.6421,1.2285;-.9754,1.7538,1.816;-.0882,2.7795,1.5455;-.433,3.8054,.6444;-1.7038,3.7384,.039;-2.5495,2.665,.3545;-.6756,.9861,2.523;.8831,2.8041,2.0298;-2.1113,4.7541,-.874;-3.8005,2.6117,-.2602;-3.4029,4.6597,-1.4537;-4.2054,3.5664,-1.0988;-3.8915,5.6216,-2.3553;-5.4715,3.4342,-1.6161;-5.1989,5.4553,-2.8837;-5.9777,4.3806,-2.5205;-5.588,6.1877,-3.5811;-6.9746,4.2726,-2.9323;-3.3397,.4337,1.4952;-6.1982,2.2403,-1.1568;-2.9353,-.4671,2.7962;-3.6952,-1.2343,2.9972;-1.9856,-1.0063,2.654;-2.8304,.1226,3.718;-3.4578,-.5055,.1457;-2.5079,-1.0123,-.0789;-4.2113,-1.2955,.2758;-3.7289,.0545,-.7619;-7.5246,2.5517,-.5515;-8.1887,2.9275,-1.3277;-7.9304,1.638,-.1214;-7.3805,3.3031,.2215;-6.2884,1.1872,-2.2132;-6.7374,.2954,-1.7784;-6.8992,1.5664,-3.0309;-5.2808,.9684,-2.5599;-3.0192,6.7087,-2.6714;-3.3606,7.4695,-3.3647;-1.7748,6.7986,-2.114;-1.1348,7.6365,-2.372;-1.2803,5.824,-1.1937;.0122,5.8781,-.5762;.4103,4.9141,.2994;.6729,6.7047,-.8158;1.3921,4.9744,.7581;-4.4493,.9785,1.6918; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_naphtoxanthene_hydride.log nprocshared=128 mem=30GB chk=me_naphtoxanthene_hydride.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=1,40=1,96=20/1,7 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=1,40=1,96=20/1,7 99/9=1/99 me_naphtoxanthene_hydride 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 R46 R47 R48 R49 R50 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 29 33 33 33 37 37 39 39 41 42 42 43 2 6 19 3 7 4 8 5 43 6 9 10 11 41 12 12 13 14 15 37 16 20 16 17 18 21 25 46 29 33 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40 41 42 43 44 45 1.4178 1.3761 1.6418 1.3829 1.0858 1.4083 1.0857 1.4092 1.4351 1.4024 1.4251 1.3949 1.4189 1.3919 1.3337 1.4019 1.406 1.3741 1.4199 1.4292 1.4035 1.4712 1.376 1.0836 1.084 1.6333 1.6484 1.2517 1.4908 1.4944 1.0984 1.1013 1.0993 1.0999 1.0995 1.1003 1.0885 1.0884 1.0876 1.089 1.0888 1.0879 1.0845 1.3664 1.0855 1.4287 1.4335 1.3618 1.0849 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 21 21 25 14 14 29 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 13 13 38 37 37 40 9 9 39 41 41 43 4 4 42 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 29 29 29 33 33 33 33 33 33 37 37 37 39 39 39 41 41 41 42 42 42 43 43 43 6 19 19 3 7 7 4 8 8 5 43 43 6 9 9 5 10 10 11 41 41 12 12 13 13 11 14 14 15 37 37 16 20 20 16 17 17 15 18 18 21 25 46 25 46 46 29 33 33 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 39 40 41 41 39 42 42 43 44 44 42 45 45 113.2611 125.9057 120.8264 123.9833 117.6754 118.341 120.5597 120.2316 119.2083 117.4551 124.9417 117.603 118.9131 119.9432 121.1434 125.8261 116.0781 118.0957 118.3314 121.6218 120.0454 121.4669 118.0066 122.1958 119.7971 122.9301 116.5913 120.4786 118.586 116.7496 124.6644 120.6664 114.5613 124.7672 120.9575 119.405 119.6373 119.5103 120.6144 119.8753 111.8778 109.4774 106.7217 110.8328 109.5369 108.2465 113.3756 112.3917 112.3669 111.0839 112.375 113.3126 106.1556 106.6959 106.7702 111.5826 111.1992 113.7614 106.5561 106.195 107.1248 108.9851 108.4691 108.3635 110.1286 110.4356 110.4033 108.6492 108.6229 108.1278 110.7155 110.1493 110.5034 118.8721 121.0421 120.0857 119.394 122.2111 118.3947 117.7552 117.9246 124.32 120.9199 118.8641 120.2158 121.9865 118.2233 119.7902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 6 6 19 19 2 2 19 19 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 43 43 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 41 41 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 37 37 11 11 15 15 12 12 20 20 12 12 16 16 13 13 17 17 1 1 1 25 25 25 46 46 46 1 1 1 21 21 21 46 46 46 14 14 14 33 33 33 14 14 14 29 29 29 13 13 38 38 37 37 40 40 9 9 39 39 41 41 44 44 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 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 37 37 37 37 39 39 39 39 41 41 41 41 42 42 42 42 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 43 43 43 43 6 6 6 6 9 9 9 9 10 10 11 11 11 11 41 41 41 41 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 37 37 37 37 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 39 39 39 39 41 41 41 41 42 42 42 42 43 43 43 43 3 7 3 7 5 10 5 10 21 25 46 21 25 46 4 8 4 8 5 43 5 43 6 9 6 9 42 45 42 45 1 10 1 10 11 41 11 41 12 12 12 13 12 13 39 42 39 42 11 14 10 14 10 14 15 37 15 37 16 20 16 20 16 17 16 17 38 39 38 39 15 18 15 18 29 33 29 33 14 18 14 18 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 34 35 36 34 35 36 40 41 40 41 9 42 9 42 43 44 43 44 4 45 4 45 -0.16 179.6444 178.8887 -1.3068 -0.225 179.8739 -179.3277 0.7712 13.8725 -109.3932 133.6686 -167.1452 69.5891 -47.3491 0.3122 -179.8946 -179.491 0.3021 -0.0808 179.7633 -179.8761 -0.032 -0.2692 179.5407 179.8749 -0.3151 -179.6437 0.2956 0.2002 -179.8605 0.4466 -179.6541 -179.3609 0.5384 -179.3951 0.1622 0.4105 179.9678 178.1895 -1.7196 -0.2562 179.4739 -179.8208 -0.0906 -179.7069 0.116 -0.157 179.6659 1.9574 -178.0986 -0.9212 179.1368 179.3419 -0.6001 -179.6486 0.2638 0.0769 179.9893 -179.1621 0.0546 0.7835 -179.9998 0.2674 -179.8846 -179.6376 0.2104 179.8892 -0.1919 -0.2043 179.7147 -0.4335 179.6685 -179.5663 0.5357 125.2496 -105.9618 -55.5706 73.2181 -0.0955 179.8033 -179.9431 -0.0443 176.719 -64.517 56.625 -60.7848 57.9792 179.1212 58.5885 177.3525 -61.5055 64.0043 -177.1725 -56.1193 -59.877 58.9462 179.9993 179.9773 -61.1995 59.8536 67.6174 -172.4756 -52.5981 -61.1839 58.723 178.6005 173.8684 -65.6218 54.3282 -56.8184 63.6914 -176.3587 -179.9244 -0.0523 -0.0065 179.8656 0.2302 -179.5803 -179.8965 0.293 -0.2361 179.9033 179.5741 -0.2865 0.078 -179.8604 179.9367 -0.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00290 0.00407 0.00444 0.00586 0.00944 0.01193 0.01412 0.01509 0.01802 0.01818 0.01855 0.01866 0.01899 0.01928 0.01960 0.01974 0.01986 0.02036 0.02044 0.02089 0.02098 0.02104 0.02119 0.02153 0.02174 0.02241 0.02247 0.02269 0.02365 0.02620 0.03113 0.04320 0.04697 0.04931 0.05005 0.05140 0.05364 0.05411 0.05950 0.06846 0.07090 0.07453 0.07674 0.13420 0.15365 0.15836 0.15915 0.15929 0.15992 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16011 0.16017 0.16027 0.16056 0.16130 0.16421 0.16579 0.16722 0.17163 0.18831 0.20818 0.21005 0.21333 0.21721 0.22065 0.22206 0.22413 0.22591 0.22678 0.23191 0.24026 0.24352 0.24502 0.24740 0.24944 0.25000 0.25184 0.25944 0.29014 0.31542 0.32423 0.33415 0.33598 0.33686 0.33755 0.33805 0.33906 0.34030 0.34801 0.34943 0.34973 0.35038 0.35123 0.35319 0.35337 0.35352 0.35368 0.35395 0.35415 0.35456 0.35548 0.35684 0.36085 0.36973 0.38026 0.38557 0.39431 0.40241 0.40716 0.40903 0.41563 0.41970 0.42761 0.43337 0.43706 0.44516 0.44902 0.45299 0.46895 0.47905 0.48612 0.50160 0.51126 0.52119 0.56254 0.67615 -1.72944876e-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 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.67610 2.62031 3.09896 2.60787 2.05248 2.65568 2.05309 2.67055 2.70609 2.66167 2.69378 2.61785 2.69906 2.63436 2.55798 2.65760 2.66962 2.64628 2.65247 2.70621 2.66864 2.65854 2.60389 2.05053 2.04596 3.10466 3.11892 2.33409 2.73300 2.75662 2.07736 2.08286 2.07893 2.08237 2.07947 2.07714 2.08779 2.06407 2.06378 2.06399 2.08467 2.05217 2.05161 2.56959 2.05222 2.70378 2.70388 2.57063 2.05209 2.05229 1.99167 2.12945 2.15948 2.17266 2.04792 2.06259 2.09342 2.10572 2.08401 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-0.00149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001142 0.000218 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.347503e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 29 33 33 33 37 37 39 39 41 42 42 43 2 6 19 3 7 4 8 5 43 6 9 10 11 41 12 12 13 14 15 37 16 20 16 17 18 21 25 46 29 33 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40 41 42 43 44 45 1.4161 1.3866 1.6399 1.38 1.0861 1.4053 1.0864 1.4132 1.432 1.4085 1.4255 1.3853 1.4283 1.394 1.3536 1.4063 1.4127 1.4004 1.4036 1.4321 1.4122 1.4068 1.3779 1.0851 1.0827 1.6429 1.6505 1.2351 1.4462 1.4587 1.0993 1.1022 1.1001 1.1019 1.1004 1.0992 1.1048 1.0923 1.0921 1.0922 1.1032 1.086 1.0857 1.3598 1.086 1.4308 1.4308 1.3603 1.0859 1.086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 21 21 25 14 14 29 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 13 13 38 37 37 40 9 9 39 41 41 43 4 4 42 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 29 29 29 33 33 33 33 33 33 37 37 37 39 39 39 41 41 41 42 42 42 43 43 43 6 19 19 3 7 7 4 8 8 5 43 43 6 9 9 5 10 10 11 41 41 12 12 13 13 11 14 14 15 37 37 16 20 20 16 17 17 15 18 18 21 25 46 25 46 46 29 33 33 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 39 40 41 41 39 42 42 43 44 44 42 45 45 114.1144 122.0085 123.7288 124.4842 117.3374 118.1778 119.9442 120.6489 119.4049 117.8047 124.0142 118.1808 119.718 119.7397 120.5365 123.9049 117.2647 118.8302 118.2653 121.0557 120.6782 122.1055 119.0349 119.9705 120.9737 121.1517 117.9507 120.8785 118.0282 118.2396 123.7301 116.9656 121.0385 121.9385 120.2904 119.7498 119.9595 122.8518 118.7262 118.4219 112.0057 107.6122 108.687 109.72 108.9702 109.8192 116.7865 116.9866 112.2944 110.5403 113.1322 113.1446 106.0141 106.7474 106.8002 110.9478 111.5939 113.7985 106.7837 106.3866 106.9265 113.5573 108.3986 110.5435 107.6529 108.5567 107.9503 108.7999 111.5438 110.681 108.471 107.4319 109.7923 118.3671 121.2669 120.3657 120.1393 121.2553 118.6052 118.5845 118.5014 122.9139 120.9739 118.6882 120.3378 121.5449 118.2887 120.166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 6 6 19 19 2 2 19 19 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 43 43 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 41 41 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 37 37 11 11 15 15 12 12 20 20 12 12 16 16 13 13 17 17 1 1 1 25 25 25 46 46 46 1 1 1 21 21 21 46 46 46 14 14 14 33 33 33 14 14 14 29 29 29 13 13 38 38 37 37 40 40 9 9 39 39 41 41 44 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 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 37 37 37 37 39 39 39 39 41 41 41 41 42 42 42 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 43 43 43 43 6 6 6 6 9 9 9 9 10 10 11 11 11 11 41 41 41 41 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 37 37 37 37 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 39 39 39 39 41 41 41 41 42 42 42 42 43 43 43 3 7 3 7 5 10 5 10 21 25 46 21 25 46 4 8 4 8 5 43 5 43 6 9 6 9 42 45 42 45 1 10 1 10 11 41 11 41 12 12 12 13 12 13 39 42 39 42 11 14 10 14 10 14 15 37 15 37 16 20 16 20 16 17 16 17 38 39 38 39 15 18 15 18 29 33 29 33 14 18 14 18 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 34 35 36 34 35 36 40 41 40 41 9 42 9 42 43 44 43 44 4 45 4 -0.9759 179.3036 174.7521 -4.9684 1.9894 -178.1731 -173.6548 6.1828 24.5908 -96.0819 145.0434 -160.0984 79.2289 -39.6458 -0.4234 -179.8997 179.295 -0.1813 0.878 -178.9 -179.6392 0.5828 0.0733 -179.0607 179.8645 0.7305 179.2598 -0.5023 -0.5174 179.7205 -1.6146 178.5503 177.5124 -2.3227 179.2003 -0.4765 0.0736 -179.6033 -176.5262 3.3198 1.2871 179.6451 -179.0348 -0.6768 179.7979 -0.0188 0.1289 -179.6878 -1.9769 179.601 -0.3909 177.9851 -178.7319 -0.3559 -178.6609 0.8377 -0.3354 179.1633 179.545 2.2482 1.1183 -176.1785 0.2139 -179.5937 -179.2551 0.9374 179.7066 -0.4789 -0.8255 178.989 -1.2655 178.7842 176.0052 -3.9452 164.7648 -58.0144 -12.396 124.8248 0.6088 -179.4407 -179.584 0.3664 175.6316 -65.6552 55.9743 -64.9263 53.7869 175.4164 55.3438 174.057 -64.3135 64.9619 -176.0875 -54.9711 -57.1387 61.8119 -177.0718 -176.8913 -57.9407 63.1756 73.1158 -167.3021 -49.1702 -66.0313 53.5508 171.6827 170.7237 -69.6582 52.8996 -50.2171 69.401 -168.0411 -179.9534 -0.0642 -0.1426 179.7466 0.2424 -179.9495 -179.8667 -0.0585 0.2456 -179.8823 -179.5627 0.3094 0.0265 179.7843 -179.8435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 46 46 46 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 0 0 0 0 0 305.05249999999984 AuxInfo=1/0/N:21,25,29,33,42,39,43,37,3,15,2,16,41,4,13,1,14,9,5,11,6,12,19,20,10/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.4/rA:46nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHB4NCHHHCHHHCHHHCHHHC3HC3HC3C3C3HHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s13;s37;s37;s39;s9s39;s41;s4s42;s42;s43;s19;/rC:-2.2608,1.6421,1.2285;-.9753,1.7538,1.816;-.0882,2.7795,1.5455;-.433,3.8054,.6444;-1.7038,3.7384,.039;-2.5495,2.665,.3545;-.6756,.9861,2.523;.8831,2.8041,2.0298;-2.1113,4.7541,-.874;-3.8005,2.6117,-.2602;-3.4029,4.6597,-1.4537;-4.2054,3.5664,-1.0988;-3.8915,5.6216,-2.3553;-5.4715,3.4342,-1.6162;-5.1989,5.4553,-2.8837;-5.9777,4.3806,-2.5205;-5.588,6.1877,-3.5811;-6.9746,4.2726,-2.9323;-3.3397,.4337,1.4952;-6.1982,2.2403,-1.1568;-2.9353,-.4671,2.7962;-3.6952,-1.2343,2.9972;-1.9856,-1.0063,2.654;-2.8304,.1226,3.718;-3.4578,-.5055,.1457;-2.5079,-1.0123,-.0789;-4.2113,-1.2955,.2758;-3.7289,.0545,-.7619;-7.5246,2.5517,-.5515;-8.1887,2.9275,-1.3277;-7.9304,1.638,-.1214;-7.3805,3.3031,.2215;-6.2884,1.1872,-2.2132;-6.7374,.2954,-1.7784;-6.8992,1.5664,-3.0309;-5.2808,.9684,-2.5599;-3.0192,6.7087,-2.6714;-3.3606,7.4695,-3.3647;-1.7748,6.7986,-2.114;-1.1348,7.6365,-2.372;-1.2803,5.824,-1.1937;.0122,5.8781,-.5762;.4103,4.9141,.2994;.6729,6.7047,-.8158;1.3921,4.9744,.7581;-4.4493,.9785,1.6918; 0.000000 1.417758 0.000000 2.472687 1.382889 0.000000 2.891620 2.424057 1.408296 0.000000 2.473743 2.761791 2.408179 1.409249 0.000000 1.376053 2.333340 2.736686 2.421530 1.402413 0.000000 2.149219 1.085844 2.125350 3.396584 3.847501 3.321600 0.000000 3.446225 2.145430 1.085655 2.157344 3.395385 3.822144 2.445052 0.000000 3.758537 4.186678 3.720943 2.453962 1.425137 2.462740 5.272441 4.604406 0.000000 2.350888 3.609431 4.131523 3.685498 2.398936 1.394859 4.489283 5.216998 2.796415 0.000000 4.195693 5.002843 4.849458 3.735226 2.442045 2.824240 6.062005 5.826470 1.418901 2.403502 0.000000 3.591747 4.713327 4.956110 4.162561 2.753562 2.380479 5.677641 6.021847 2.417965 1.333723 1.401861 0.000000 5.598075 6.392491 6.144789 4.925209 3.750292 4.229063 7.458425 7.068528 2.473074 3.668424 1.406017 2.429205 0.000000 4.648891 5.900801 6.277322 5.534840 4.126446 3.607408 6.791695 7.353341 3.685683 2.303835 2.409868 1.374099 2.797777 0.000000 6.331067 7.323054 7.272999 6.154921 4.868785 5.028978 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1.13187 0.85529 0.16593 0.15828 0.16514 0.58468 0.37671 0.36777 0.37480 0.17952 0.18754 0.10761 0.10021 0.23185 0.01921 -0.02071 0.06278 0.02751 0.01248 0.02829 0.01723 0.02531 1.09532 0.89604 0.22957 0.23222 0.33193 0.83756 0.54720 0.55482 0.71897 0.70179 0.29735 0.30889 0.62427 -0.38323 -0.03138 -0.11855 -0.03967 0.00305 0.00626 0.00598 0.01000 0.00966 1.10437 0.88491 0.20352 0.21007 0.22211 0.73314 0.48062 0.49501 0.52204 0.51773 0.34414 0.37411 0.39255 0.03483 0.00808 0.01316 -0.03103 0.00983 0.00194 0.00810 0.00387 0.01166 0.27099 0.49013 0.10211 -0.01425 0.00820 0.00907 0.00623 0.27113 0.49347 0.11799 -0.01289 0.01065 0.00667 0.00620 0.27108 0.48807 0.10961 -0.01322 0.00511 0.00798 0.01021 1.10439 0.88489 0.20299 0.21194 0.21912 0.73529 0.47987 0.49861 0.51512 0.51282 0.34564 0.38010 0.37901 0.04564 0.03798 0.00367 -0.00550 0.01159 0.00252 0.00533 0.00450 0.01168 0.27068 0.48985 0.10956 -0.01959 0.01088 0.00637 0.00596 0.27089 0.49153 0.10955 -0.00177 0.00772 0.00950 0.00604 0.27197 0.48793 0.11773 -0.00989 0.00553 0.00740 0.01094 1.10436 0.88492 0.19050 0.22687 0.21904 0.73824 0.46993 0.53088 0.52004 0.48136 0.17569 0.36174 0.33806 0.04108 -0.03432 0.02062 0.00232 0.01491 0.01906 0.00598 0.01566 0.01209 0.27198 0.48554 0.07879 0.00308 0.00360 0.00469 0.01247 0.27350 0.48031 0.05288 -0.00959 0.00548 0.00859 0.00732 0.27354 0.47884 0.06593 0.00780 0.00389 0.01211 0.00551 1.10436 0.88487 0.23350 0.18363 0.21947 0.73894 0.54441 0.45770 0.52084 0.49628 0.36820 0.16815 0.32413 0.16274 -0.03934 -0.03220 0.06606 0.01461 0.00610 0.01691 0.01449 0.01238 0.27358 0.48773 0.06007 -0.00751 0.00786 0.00672 0.00701 0.27215 0.49043 0.08132 -0.00815 0.00478 0.00356 0.01225 0.27069 0.44142 0.07279 0.00376 0.01446 0.00371 0.00709 1.10440 0.88468 0.23350 0.21010 0.19570 0.75288 0.52204 0.49481 0.47025 0.45053 0.16806 0.26686 0.32086 0.14550 0.01723 0.01897 0.05998 0.00611 0.01232 0.00908 0.01410 0.01667 0.27235 0.49886 0.05270 -0.01249 0.00534 0.01011 0.00932 1.10441 0.88468 0.23323 0.21013 0.19491 0.75444 0.51946 0.49431 0.47087 0.45285 0.19920 0.27536 0.29377 0.07780 0.03503 0.08284 0.04680 0.01074 0.01148 0.00730 0.01105 0.01819 0.27242 0.49836 0.05089 -0.02227 0.00824 0.01048 0.00597 1.10435 0.88487 0.22604 0.21697 0.19725 0.75434 0.52379 0.51017 0.48500 0.36062 0.18224 0.25116 0.28003 -0.18875 -0.08313 -0.01823 -0.07860 0.01137 0.01429 0.01093 0.01813 0.01880 1.10439 0.88469 0.22055 0.21894 0.19987 0.75264 0.51116 0.50010 0.47571 0.45255 0.21729 0.26543 0.29103 0.05738 0.06975 0.06004 0.03238 0.01088 0.01139 0.00709 0.01235 0.01659 1.10441 0.88467 0.22062 0.21943 0.19782 0.75467 0.50782 0.50499 0.47091 0.44859 0.25966 0.20263 0.29198 0.13492 0.07026 0.00103 0.05104 0.00968 0.00994 0.00966 0.01683 0.01261 0.27247 0.49873 0.05358 -0.01921 0.00850 0.01032 0.00597 0.27242 0.49858 0.05178 -0.01707 0.01314 0.00471 0.00679 0.26213 0.53073 0.34454 0.02988 0.00652 0.00250 0.00207 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 H H C H H H C H C H C C C H H H 0.125155 -0.053726 -0.229218 0.110239 0.146254 -0.332873 0.161458 0.176984 -0.071411 0.042399 0.196300 -0.417949 0.255873 -0.375114 -0.196963 0.059172 0.181261 0.192929 -0.159297 0.161945 -0.544741 0.127516 0.106763 0.121169 -0.587204 0.126281 0.106534 0.108389 -0.339027 0.139838 0.181514 0.152377 -0.466225 0.164542 0.143653 0.186091 -0.374614 0.163807 -0.388836 0.175907 0.318354 -0.372207 -0.384192 0.169630 0.169650 -0.178384 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 83 84 85 86 87 88 89 90 91 92 O O O O O V V V V V -0.275588 -0.258571 -0.253059 -0.227873 -0.198165 0.058029 0.063910 0.066986 0.072278 0.077805 1.224569 1.144184 1.148573 1.314003 1.524457 1.365647 1.287626 0.169469 0.132604 0.116911 1.001533790444D+03 14.1795 -6.1195 -4.6035 16.1151 -191.4543 -182.5129 -170.7102 17.7582 19.3411 -0.7584 -9.8952 -0.9537 10.8489 17.7582 19.3411 -0.7584 1536.2268 -1609.7049 184.6777 584.3803 -534.2519 -14.1922 535.8611 -508.6915 40.6829 15.1946 -13817.8965 -15022.9790 -2727.5395 4423.0515 -922.8656 4900.4084 1486.3323 -1316.4557 1838.2066 -4987.1756 -2906.5157 -2842.9627 460.2823 -356.9325 1446.5944 0 -1005.8544591 6.603E-9 6.678E-6 -7.3568131,-0.7090812,8.0658943,13.2027571,14.3796661,-0.5638202 C01 [X(C22H21B1N1O1)] -0.5503156 3.9032605 -2.7622005 -0.000008925 0.000002896 0.000002950 0.000001267 0.000003859 0.000005491 -0.000007704 -0.000007343 0.000011959 -0.000002765 0.000003923 0.000005264 0.000000896 0.000001770 -0.000000979 -0.000002067 -0.000002876 0.000010858 -0.000009922 0.000000626 0.000008534 -0.000005539 0.000000366 0.000011449 0.000005835 -0.000000890 0.000003069 -0.000006269 0.000005485 -0.000013800 0.000000079 -0.000003740 -0.000003504 0.000015052 -0.000003933 0.000007856 -0.000002853 -0.000004641 -0.000006569 -0.000002831 0.000010260 -0.000014423 0.000018705 0.000006640 -0.000007007 0.000001183 -0.000009309 -0.000002719 0.000010468 -0.000001346 -0.000009567 0.000011012 0.000002197 -0.000011543 -0.000008196 -0.000000104 0.000013125 -0.000001485 0.000003613 -0.000003300 -0.000006915 0.000008366 -0.000005023 -0.000013578 0.000002177 0.000004356 -0.000013317 0.000000149 0.000013253 -0.000010762 0.000001498 0.000003778 -0.000005661 0.000002731 0.000005142 -0.000002539 -0.000002314 0.000004702 -0.000004537 0.000000485 0.000002905 0.000001152 -0.000000049 0.000005077 0.000007228 -0.000003455 -0.000010984 0.000002314 0.000000774 -0.000012778 -0.000000313 0.000002749 -0.000012960 0.000001798 0.000002847 -0.000013099 -0.000007053 -0.000005273 -0.000007562 0.000000653 0.000002506 -0.000005037 0.000003277 0.000001077 -0.000007655 -0.000003956 0.000002309 -0.000002782 0.000014134 0.000000582 -0.000001224 0.000010562 -0.000003117 -0.000004400 0.000002726 -0.000000945 -0.000001872 0.000008946 -0.000003639 0.000001536 0.000008504 -0.000004440 0.000005950 -0.000000842 0.000000221 0.000003560 -0.000000818 -0.000006542 0.000011059 0.000004574 -0.000003921 0.000007362 -0.000001096 -0.000001836 0.000010793 -0.000000423 -0.000000391 -0.000001242 305.05249999999984 AuxInfo=1/0/N:21,25,29,33,42,39,43,37,3,15,2,16,41,4,13,1,14,9,5,11,6,12,19,20,10/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.4/rA:46nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHB4NCHHHCHHHCHHHCHHHC3HC3HC3C3C3HHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s13;s37;s37;s39;s9s39;s41;s4s42;s42;s43;s19;/rC:-2.2874,1.5949,1.1499;-.972,1.6595,1.6704;-.0742,2.6725,1.4016;-.443,3.7294,.552;-1.7498,3.7177,.0142;-2.6296,2.6673,.3403;-.653,.8508,2.3216;.9222,2.6587,1.8343;-2.1606,4.7589,-.8684;-3.9162,2.6899,-.1728;-3.4823,4.7067,-1.4073;-4.3326,3.6526,-1.0285;-3.9294,5.7239,-2.2797;-5.6495,3.5865,-1.5003;-5.2451,5.6473,-2.7627;-6.065,4.6066,-2.384;-5.6154,6.4101,-3.4397;-7.0713,4.5723,-2.7819;-3.2612,.3006,1.4066;-6.5275,2.5786,-1.0616;-2.8458,-.5222,2.7666;-3.5592,-1.3365,2.9578;-1.8534,-.997,2.6993;-2.836,.1088,3.6677;-3.1302,-.6911,.0939;-2.1105,-1.1001,.0093;-3.8126,-1.5513,.1664;-3.3444,-.1924,-.8619;-7.9349,2.7794,-1.3269;-8.2078,2.6437,-2.3888;-8.503,2.0517,-.7433;-8.2453,3.7784,-1.0132;-6.1139,1.1975,-1.2841;-6.8005,.5346,-.753;-6.1346,.9361,-2.3557;-5.1197,1.0254,-.8827;-3.0204,6.7792,-2.6124;-3.3603,7.5594,-3.2865;-1.7617,6.8145,-2.0991;-1.0876,7.624,-2.3633;-1.2959,5.7993,-1.205;.0202,5.802,-.6435;.425,4.8114,.1963;.6956,6.6121,-.9021;1.4282,4.8246,.6123;-4.4257,.6972,1.5173; Gaussian 16 GINC-IRENE6005 PENASFRA me_naphtoxanthene_hydride 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 0 0 0 0 0 305.05249999999984 AuxInfo=1/0/N:21,25,29,33,42,39,43,37,3,15,2,16,41,4,13,1,14,9,5,11,6,12,19,20,10/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.4/rA:46nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHB4NCHHHCHHHCHHHCHHHC3HC3HC3C3C3HHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s13;s37;s37;s39;s9s39;s41;s4s42;s42;s43;s19;/rC:-2.2874,1.5949,1.1499;-.972,1.6595,1.6704;-.0742,2.6725,1.4016;-.443,3.7294,.552;-1.7498,3.7177,.0142;-2.6296,2.6673,.3403;-.653,.8508,2.3216;.9222,2.6587,1.8343;-2.1606,4.7589,-.8684;-3.9162,2.6899,-.1728;-3.4823,4.7067,-1.4073;-4.3326,3.6526,-1.0285;-3.9294,5.7239,-2.2797;-5.6495,3.5865,-1.5003;-5.2451,5.6473,-2.7627;-6.065,4.6066,-2.384;-5.6154,6.4101,-3.4397;-7.0713,4.5723,-2.7819;-3.2612,.3006,1.4066;-6.5275,2.5786,-1.0616;-2.8458,-.5222,2.7666;-3.5592,-1.3365,2.9578;-1.8534,-.997,2.6993;-2.836,.1088,3.6677;-3.1302,-.6911,.0939;-2.1105,-1.1001,.0093;-3.8126,-1.5513,.1664;-3.3444,-.1924,-.8619;-7.9349,2.7794,-1.3269;-8.2078,2.6437,-2.3888;-8.503,2.0517,-.7433;-8.2453,3.7784,-1.0132;-6.1139,1.1975,-1.2841;-6.8005,.5346,-.753;-6.1346,.9361,-2.3557;-5.1197,1.0254,-.8827;-3.0204,6.7792,-2.6124;-3.3603,7.5594,-3.2865;-1.7617,6.8145,-2.0991;-1.0876,7.624,-2.3633;-1.2959,5.7993,-1.205;.0202,5.802,-.6435;.425,4.8114,.1963;.6956,6.6121,-.9021;1.4282,4.8246,.6123;-4.4257,.6972,1.5173; me_naphtoxanthene_hydride Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 29 33 33 33 37 37 39 39 41 42 42 43 2 6 19 3 7 4 8 5 43 6 9 10 11 41 12 12 13 14 15 37 16 20 16 17 18 21 25 46 29 33 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40 41 42 43 44 45 1.4161 1.3866 1.6399 1.38 1.0861 1.4053 1.0864 1.4132 1.432 1.4085 1.4255 1.3853 1.4283 1.394 1.3536 1.4063 1.4127 1.4004 1.4036 1.4321 1.4122 1.4068 1.3779 1.0851 1.0827 1.6429 1.6505 1.2351 1.4462 1.4587 1.0993 1.1022 1.1001 1.1019 1.1004 1.0992 1.1048 1.0923 1.0921 1.0922 1.1032 1.086 1.0857 1.3598 1.086 1.4308 1.4308 1.3603 1.0859 1.086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 21 21 25 14 14 29 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 13 13 38 37 37 40 9 9 39 41 41 43 4 4 42 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 29 29 29 33 33 33 33 33 33 37 37 37 39 39 39 41 41 41 42 42 42 43 43 43 6 19 19 3 7 7 4 8 8 5 43 43 6 9 9 5 10 10 11 41 41 12 12 13 13 11 14 14 15 37 37 16 20 20 16 17 17 15 18 18 21 25 46 25 46 46 29 33 33 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 39 40 41 41 39 42 42 43 44 44 42 45 45 114.1144 122.0085 123.7288 124.4842 117.3374 118.1778 119.9442 120.6489 119.4049 117.8047 124.0142 118.1808 119.718 119.7397 120.5365 123.9049 117.2647 118.8302 118.2653 121.0557 120.6782 122.1055 119.0349 119.9705 120.9737 121.1517 117.9507 120.8785 118.0282 118.2396 123.7301 116.9656 121.0385 121.9385 120.2904 119.7498 119.9595 122.8518 118.7262 118.4219 112.0057 107.6122 108.687 109.72 108.9702 109.8192 116.7865 116.9866 112.2944 110.5403 113.1322 113.1446 106.0141 106.7474 106.8002 110.9478 111.5939 113.7985 106.7837 106.3866 106.9265 113.5573 108.3986 110.5435 107.6529 108.5567 107.9503 108.7999 111.5438 110.681 108.471 107.4319 109.7923 118.3671 121.2669 120.3657 120.1393 121.2553 118.6052 118.5845 118.5014 122.9139 120.9739 118.6882 120.3378 121.5449 118.2887 120.166 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 6 6 19 19 2 2 19 19 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 43 43 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 41 41 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 37 37 11 11 15 15 12 12 20 20 12 12 16 16 13 13 17 17 1 1 1 25 25 25 46 46 46 1 1 1 21 21 21 46 46 46 14 14 14 33 33 33 14 14 14 29 29 29 13 13 38 38 37 37 40 40 9 9 39 39 41 41 44 44 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 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24.5908 -96.0819 145.0434 -160.0984 79.2289 -39.6458 -0.4234 -179.8997 179.295 -0.1813 0.878 -178.9 -179.6392 0.5828 0.0733 -179.0607 179.8645 0.7305 179.2598 -0.5023 -0.5174 179.7205 -1.6146 178.5503 177.5124 -2.3227 179.2003 -0.4765 0.0736 -179.6033 -176.5262 3.3198 1.2871 179.6451 -179.0348 -0.6768 179.7979 -0.0188 0.1289 -179.6878 -1.9769 179.601 -0.3909 177.9851 -178.7319 -0.3559 -178.6609 0.8377 -0.3354 179.1633 179.545 2.2482 1.1183 -176.1785 0.2139 -179.5937 -179.2551 0.9374 179.7066 -0.4789 -0.8255 178.989 -1.2655 178.7842 176.0052 -3.9452 164.7648 -58.0144 -12.396 124.8248 0.6088 -179.4407 -179.584 0.3664 175.6316 -65.6552 55.9743 -64.9263 53.7869 175.4164 55.3438 174.057 -64.3135 64.9619 -176.0875 -54.9711 -57.1387 61.8119 -177.0718 -176.8913 -57.9407 63.1756 73.1158 -167.3021 -49.1702 -66.0313 53.5508 171.6827 170.7237 -69.6582 52.8996 -50.2171 69.401 -168.0411 -179.9534 -0.0642 -0.1426 179.7466 0.2424 -179.9495 -179.8667 -0.0585 0.2456 -179.8823 -179.5627 0.3094 0.0265 179.7843 -179.8435 -0.0857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00231 0.00302 0.00361 0.00450 0.00542 0.00971 0.01095 0.01326 0.01360 0.01425 0.01558 0.01603 0.01682 0.01724 0.01814 0.01828 0.01893 0.01924 0.01940 0.02061 0.02135 0.02191 0.02231 0.02362 0.02470 0.02522 0.02551 0.02607 0.02652 0.02657 0.02976 0.03205 0.03398 0.03574 0.03807 0.03971 0.04056 0.04284 0.04514 0.05890 0.06162 0.06249 0.06305 0.06510 0.09515 0.09851 0.10144 0.10925 0.11189 0.11229 0.11341 0.11436 0.11493 0.11624 0.12033 0.12224 0.12375 0.12662 0.12737 0.13316 0.13838 0.14869 0.16379 0.16526 0.16692 0.17245 0.17346 0.17751 0.18241 0.18480 0.18746 0.18847 0.19165 0.19369 0.19549 0.19717 0.19951 0.20176 0.20342 0.20900 0.21110 0.21805 0.21872 0.23225 0.24338 0.24564 0.26138 0.27013 0.28640 0.30584 0.30967 0.31230 0.31744 0.31887 0.32196 0.32391 0.32496 0.32787 0.33110 0.33256 0.33893 0.34060 0.34286 0.34524 0.35406 0.35572 0.35581 0.35730 0.35772 0.35920 0.35961 0.36113 0.36361 0.37124 0.37326 0.37693 0.37988 0.38766 0.39612 0.41898 0.42428 0.43209 0.43883 0.44629 0.45659 0.48282 0.48534 0.51053 0.51608 0.52379 0.52722 0.54915 Angle between quadratic step and forces= 76.35 degrees. 1 2 0.00037360 0.00000008 0.00000006 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 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.67610 2.62031 3.09896 2.60787 2.05248 2.65568 2.05309 2.67055 2.70609 2.66167 2.69378 2.61785 2.69906 2.63436 2.55798 2.65760 2.66962 2.64628 2.65247 2.70621 2.66864 2.65854 2.60389 2.05053 2.04596 3.10466 3.11892 2.33409 2.73300 2.75662 2.07736 2.08286 2.07893 2.08237 2.07947 2.07714 2.08779 2.06407 2.06378 2.06399 2.08467 2.05217 2.05161 2.56959 2.05222 2.70378 2.70388 2.57063 2.05209 2.05229 1.99167 2.12945 2.15948 2.17266 2.04792 2.06259 2.09342 2.10572 2.08401 2.05608 2.16446 2.06264 2.08947 2.08985 2.10376 2.16255 2.04666 2.07398 2.06412 2.11282 2.10623 2.13114 2.07755 2.09388 2.11139 2.11450 2.05863 2.10973 2.05998 2.06367 2.15950 2.04143 2.11252 2.12823 2.09946 2.09003 2.09369 2.14417 2.07216 2.06685 1.95487 1.87819 1.89695 1.91498 1.90189 1.91671 2.03831 2.04180 1.95991 1.92929 1.97453 1.97475 1.85029 1.86309 1.86401 1.93640 1.94768 1.98616 1.86373 1.85680 1.86622 1.98195 1.89191 1.92935 1.87890 1.89467 1.88409 1.89892 1.94681 1.93175 1.89318 1.87504 1.91624 2.06590 2.11651 2.10078 2.09683 2.11630 2.07005 2.06969 2.06824 2.14525 2.11139 2.07150 2.10029 2.12136 2.06453 2.09729 -0.01703 3.12944 3.05000 -0.08672 0.03472 -3.10971 -3.03085 0.10791 0.42919 -1.67694 2.53148 -2.79424 1.38281 -0.69195 -0.00739 -3.13984 3.12929 -0.00316 0.01532 -3.12239 -3.13530 0.01017 0.00128 -3.12520 3.13923 0.01275 3.12867 -0.00877 -0.00903 3.13671 -0.02818 3.11629 3.09818 -0.04054 3.12764 -0.00832 0.00128 -3.13467 -3.08096 0.05794 0.02246 3.13540 -3.12475 -0.01181 3.13807 -0.00033 0.00225 -3.13614 -0.03450 3.13463 -0.00682 3.10643 -3.11946 -0.00621 -3.11822 0.01462 -0.00585 3.12699 3.13365 0.03924 0.01952 -3.07490 0.00373 -3.13450 -3.12859 0.01636 3.13647 -0.00836 -0.01441 3.12395 -0.02209 3.12037 3.07187 -0.06886 2.87569 -1.01254 -0.21635 2.17860 0.01063 -3.13183 -3.13433 0.00640 3.06535 -1.14590 0.97694 -1.13318 0.93876 3.06159 0.96593 3.03787 -1.12248 1.13380 -3.07331 -0.95943 -0.99726 1.07882 -3.09049 -3.08734 -1.01126 1.10262 1.27611 -2.91997 -0.85818 -1.15246 0.93464 2.99643 2.97969 -1.21576 0.92327 -0.87645 1.21128 -2.93287 -3.14078 -0.00112 -0.00249 3.13717 0.00423 -3.14071 -3.13927 -0.00102 0.00429 -3.13954 -3.13396 0.00540 0.00046 3.13783 -3.13886 -0.00150 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00001 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 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 5.19D-14 1.00D-09 XBig12= 2.17D+02 5.35D+00. AX will form 45 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 5.19D-14 1.00D-09 XBig12= 2.03D+01 4.19D-01. 138 vectors produced by pass 2 Test12= 5.19D-14 1.00D-09 XBig12= 6.71D-01 8.86D-02. 138 vectors produced by pass 3 Test12= 5.19D-14 1.00D-09 XBig12= 8.37D-03 9.26D-03. 138 vectors produced by pass 4 Test12= 5.19D-14 1.00D-09 XBig12= 8.24D-05 8.28D-04. 138 vectors produced by pass 5 Test12= 5.19D-14 1.00D-09 XBig12= 7.03D-07 7.40D-05. 138 vectors produced by pass 6 Test12= 5.19D-14 1.00D-09 XBig12= 5.45D-09 4.78D-06. 72 vectors produced by pass 7 Test12= 5.19D-14 1.00D-09 XBig12= 3.59D-11 4.15D-07. 7 vectors produced by pass 8 Test12= 5.19D-14 1.00D-09 XBig12= 2.32D-13 3.21D-08. 3 vectors produced by pass 9 Test12= 5.19D-14 1.00D-09 XBig12= 1.42D-15 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 1048 with 141 vectors. Isotropic polarizability for W= 0.000000 371.71 Bohr**3. 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670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 1 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|2 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|3 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|4 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|5 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|6 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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|10 O 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 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|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 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|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 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|42 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|43 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|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10459 0.88459 0.22378 0.22223 0.17575 0.76347 0.52278 0.51655 0.43095 0.50198 0.20045 0.24158 0.26677 0.09485 -0.14762 -0.07326 -0.11240 0.00821 0.00894 0.01187 0.01760 0.01119 1.10447 0.88465 0.22917 0.21524 0.18900 0.75709 0.51777 0.49654 0.45876 0.46129 0.19862 0.25801 0.33055 -0.16954 -0.08342 0.15242 -0.00780 0.00596 0.01173 0.00986 0.01570 0.01768 1.10437 0.88470 0.22324 0.22203 0.19654 0.74956 0.50706 0.50929 0.47471 0.45857 0.25998 0.20512 0.31580 -0.01892 0.05363 0.02156 0.00398 0.00785 0.00956 0.01079 0.01819 0.01165 1.10437 0.88483 0.22357 0.21823 0.19686 0.75687 0.52052 0.51189 0.48229 0.35916 0.22075 0.18907 0.29617 0.02315 -0.04946 -0.06542 -0.05781 0.01232 0.01351 0.01115 0.01935 0.01838 1.10431 0.88479 0.23004 0.21695 0.19793 0.75401 0.52847 0.51004 0.48704 0.36824 0.22776 0.22258 0.30419 -0.15331 -0.03370 0.00510 -0.07181 0.01057 0.01414 0.01086 0.01688 0.01866 1.10460 0.88454 0.17869 0.23769 0.20146 0.75929 0.44728 0.53565 0.48693 0.44635 -0.00071 0.23788 0.27525 0.24577 0.12301 0.07565 -0.02119 0.01594 0.02614 0.01199 0.03241 0.02827 0.27426 0.48869 0.07156 -0.02063 0.00490 0.01094 0.00883 0.27270 0.50012 0.06146 -0.03613 0.01276 0.00485 0.00727 1.10436 0.88478 0.22625 0.21930 0.19549 0.75844 0.52343 0.51212 0.48038 0.36839 0.23922 0.24007 0.30464 -0.09606 0.00404 -0.01538 0.04714 0.01131 0.01409 0.01187 0.01997 0.01757 1.08448 0.90853 0.30679 0.33787 0.32888 0.98717 0.66701 0.71445 0.69954 0.88214 0.44269 0.51498 0.50889 -0.08846 -0.12561 -0.13093 -0.09648 0.00273 0.00232 0.00360 0.00448 0.00254 1.10432 0.88479 0.22695 0.21768 0.20007 0.75456 0.52580 0.51108 0.49007 0.36779 0.23817 0.21806 0.30783 -0.12125 0.00029 -0.10938 -0.08443 0.01091 0.01454 0.01012 0.01761 0.01813 1.10452 0.88461 0.23822 0.20086 0.18494 0.75677 0.54001 0.48434 0.46260 0.42964 0.17518 0.08981 0.18553 0.36426 0.10916 0.09752 -0.00790 0.02289 0.01996 0.02132 0.02701 0.02672 1.10437 0.88484 0.22958 0.21353 0.19601 0.75672 0.52680 0.50700 0.48226 0.35094 0.16596 0.21930 0.30669 0.01594 -0.14960 -0.14899 0.00782 0.01107 0.01442 0.01098 0.01873 0.01976 1.10442 0.88482 0.22127 0.21023 0.20006 0.75243 0.51143 0.50177 0.48799 0.38522 0.15475 0.18100 0.24818 0.54788 -0.05918 -0.13622 0.08481 0.01541 0.01942 0.01725 0.02098 0.02119 1.10435 0.88472 0.22817 0.21693 0.19751 0.74942 0.51865 0.50036 0.47595 0.44979 0.17765 0.26895 0.34057 0.03976 -0.08448 -0.00772 0.07778 0.00572 0.01210 0.00958 0.01653 0.01467 1.10438 0.88468 0.22734 0.22058 0.19304 0.75124 0.51591 0.50655 0.46651 0.44255 0.28068 0.22569 0.29878 -0.16173 0.07774 -0.05034 -0.10001 0.00986 0.00855 0.01080 0.01720 0.01081 0.27241 0.49835 0.05193 -0.02905 0.00565 0.00988 0.00957 0.27380 0.48963 0.05221 -0.03436 0.01381 0.00514 0.00684 1.13187 0.85529 0.16593 0.15828 0.16514 0.58468 0.37671 0.36777 0.37480 0.17952 0.18754 0.10761 0.10021 0.23185 0.01921 -0.02071 0.06278 0.02751 0.01248 0.02829 0.01723 0.02531 1.09532 0.89604 0.22957 0.23222 0.33193 0.83756 0.54720 0.55482 0.71897 0.70179 0.29735 0.30889 0.62427 -0.38323 -0.03138 -0.11855 -0.03967 0.00305 0.00626 0.00598 0.01000 0.00966 1.10437 0.88491 0.20352 0.21007 0.22211 0.73314 0.48062 0.49501 0.52204 0.51773 0.34414 0.37411 0.39255 0.03483 0.00808 0.01316 -0.03103 0.00983 0.00194 0.00810 0.00387 0.01166 0.27099 0.49013 0.10211 -0.01425 0.00820 0.00907 0.00623 0.27113 0.49347 0.11799 -0.01289 0.01065 0.00667 0.00620 0.27108 0.48807 0.10961 -0.01322 0.00511 0.00798 0.01021 1.10439 0.88489 0.20299 0.21194 0.21912 0.73529 0.47987 0.49861 0.51512 0.51282 0.34564 0.38010 0.37901 0.04564 0.03798 0.00367 -0.00550 0.01159 0.00252 0.00533 0.00450 0.01168 0.27068 0.48985 0.10956 -0.01959 0.01088 0.00637 0.00596 0.27089 0.49153 0.10955 -0.00177 0.00772 0.00950 0.00604 0.27197 0.48793 0.11773 -0.00989 0.00553 0.00740 0.01094 1.10436 0.88492 0.19050 0.22687 0.21904 0.73824 0.46993 0.53088 0.52004 0.48136 0.17569 0.36174 0.33806 0.04108 -0.03432 0.02062 0.00232 0.01491 0.01906 0.00598 0.01566 0.01209 0.27198 0.48554 0.07879 0.00308 0.00360 0.00469 0.01247 0.27350 0.48031 0.05288 -0.00959 0.00548 0.00859 0.00732 0.27354 0.47884 0.06593 0.00780 0.00389 0.01211 0.00551 1.10436 0.88487 0.23350 0.18363 0.21947 0.73894 0.54441 0.45770 0.52084 0.49628 0.36820 0.16815 0.32413 0.16274 -0.03934 -0.03220 0.06606 0.01461 0.00610 0.01691 0.01449 0.01238 0.27358 0.48773 0.06007 -0.00751 0.00786 0.00672 0.00701 0.27215 0.49043 0.08132 -0.00815 0.00478 0.00356 0.01225 0.27069 0.44142 0.07279 0.00376 0.01446 0.00371 0.00709 1.10440 0.88468 0.23350 0.21010 0.19570 0.75288 0.52204 0.49481 0.47025 0.45053 0.16806 0.26686 0.32086 0.14550 0.01723 0.01897 0.05998 0.00611 0.01232 0.00908 0.01410 0.01667 0.27235 0.49886 0.05270 -0.01249 0.00534 0.01011 0.00932 1.10441 0.88468 0.23323 0.21013 0.19491 0.75444 0.51946 0.49431 0.47087 0.45285 0.19920 0.27536 0.29377 0.07780 0.03503 0.08284 0.04680 0.01074 0.01148 0.00730 0.01105 0.01819 0.27242 0.49836 0.05089 -0.02227 0.00824 0.01048 0.00597 1.10435 0.88487 0.22604 0.21697 0.19725 0.75434 0.52379 0.51017 0.48500 0.36062 0.18224 0.25116 0.28003 -0.18875 -0.08313 -0.01823 -0.07860 0.01137 0.01429 0.01093 0.01813 0.01880 1.10439 0.88469 0.22055 0.21894 0.19987 0.75264 0.51116 0.50010 0.47571 0.45255 0.21729 0.26543 0.29103 0.05738 0.06975 0.06004 0.03238 0.01088 0.01139 0.00709 0.01235 0.01659 1.10441 0.88467 0.22062 0.21943 0.19782 0.75467 0.50782 0.50499 0.47091 0.44859 0.25966 0.20263 0.29198 0.13492 0.07026 0.00103 0.05104 0.00968 0.00994 0.00966 0.01683 0.01261 0.27247 0.49873 0.05358 -0.01921 0.00850 0.01032 0.00597 0.27242 0.49858 0.05178 -0.01707 0.01314 0.00471 0.00679 0.26213 0.53073 0.34454 0.02988 0.00652 0.00250 0.00207 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 H H C H H H C H C H C C C H H H 0.125155 -0.053726 -0.229219 0.110238 0.146254 -0.332873 0.161458 0.176984 -0.071410 0.042399 0.196300 -0.417949 0.255872 -0.375114 -0.196963 0.059172 0.181261 0.192929 -0.159297 0.161945 -0.544741 0.127516 0.106763 0.121169 -0.587204 0.126281 0.106534 0.108389 -0.339027 0.139838 0.181514 0.152377 -0.466225 0.164542 0.143653 0.186091 -0.374614 0.163807 -0.388836 0.175907 0.318354 -0.372207 -0.384192 0.169630 0.169650 -0.178384 -1.00000 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 33 37 39 41 42 43 C C C C C C C O C C C C C C B N C C C C C C C C C 0.125155 0.107732 -0.052235 0.110238 0.146254 -0.332873 -0.071410 0.042399 0.196300 -0.417949 0.255872 -0.375114 -0.015702 0.252101 -0.337680 0.161945 -0.189294 -0.246000 0.134702 0.028060 -0.210806 -0.212930 0.318354 -0.202578 -0.214543 -1.00000 426.810 44.876 395.361 73.217 -103.386 292.969 389.750 35.517 359.715 51.165 -81.043 286.855 -11.1038 -0.0004 -0.0003 0.0003 12.9425 20.2919 46.7778 68.9211 85.3272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.1152 67.3630 84.3861 92.4262 106.9775 116.6798 124.4586 167.1030 199.1720 202.6820 228.5247 245.9409 249.1282 262.6043 276.8744 281.1696 293.9530 306.3608 321.1949 328.7216 360.1053 379.4144 400.6738 411.9020 428.9951 450.4355 477.3939 491.3010 501.4486 513.7868 531.8448 559.5262 573.5478 594.8756 627.0656 629.0352 636.7124 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