Gaussian 16 04-May-2021 Gaussian 16 30-May-2019 EM64W-G16RevC.01 243.0062999999999 0 1 AuxInfo=1/0/N:16,20,36,32,34,9,7,30,31,10,5,1,4,29,26,2,3,15,14,27;24/E:(1,2)(4,5)(8,9);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4,19.2;/rA:39nC3C3C3C3C3HC3HC3C3HHHN2B4CHHHCHHHH0HC3NHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;;s15;s1s5;s26;s27;s27;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:-4.061,-.0288,.0947;-2.6823,-.0168,.0589;-2.0756,1.2712,.0079;-2.819,2.4779,-.0101;-4.2329,2.3951,.025;-4.5843,-.981,.139;-2.089,3.6897,-.0631;-4.8228,3.3065,.0059;-.7152,3.6673,-.0936;-.0529,2.4232,-.0673;-2.6258,4.6343,-.0786;-.1357,4.5819,-.1342;1.0313,2.3624,-.0838;-.715,1.2892,-.0198;-1.7767,-1.3533,.0395;-1.9429,-2.2757,1.3536;-2.9668,-2.6733,1.3854;-1.2681,-3.1397,1.3511;-1.788,-1.7279,2.2903;-1.7918,-2.1114,-1.3864;-1.1119,-2.9712,-1.4141;-2.8026,-2.4962,-1.578;-1.5397,-1.4545,-2.2274;-.4591,-.1202,.0693;-.4342,-1.0205,.1564;-4.831,1.161,.0775;-6.2146,1.041,.1918;-6.7005,1.8577,.5272;-7.0235,.0299,-.3405;-8.3003,-.1605,.2049;-6.6211,-.7712,-1.4169;-9.1494,-1.1315,-.3106;-8.6173,.4543,1.0428;-7.4713,-1.7562,-1.9093;-5.6521,-.6143,-1.8782;-8.7385,-1.9444,-1.3649;-10.1353,-1.2609,.1252;-7.1403,-2.3703,-2.7413;-9.3981,-2.7104,-1.7585; NProcShared=5 Mem=8GB Chk=Quinoline_Me2-TS1_init_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=120,19=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=300,8=10,18=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=300,8=10,18=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 Quinoline_Me2-TS1 init DZ Add virtual bond connecting atoms H25 and H24 Dist= 1.71D+00. The following ModRedundant input section has been read: B 15 25 F B 24 25 F B 14 24 F 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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 15 16 16 16 20 20 20 24 26 27 27 29 29 30 30 31 31 32 32 34 34 36 2 6 26 3 15 4 14 5 7 8 26 9 11 10 12 13 14 24 16 20 25 17 18 19 21 22 23 25 27 28 29 30 31 32 33 34 35 36 37 36 38 39 1.3792 1.0874 1.4172 1.4247 1.6146 1.4174 1.361 1.4167 1.4157 1.0858 1.3725 1.3743 1.0865 1.4097 1.0835 1.086 1.3139 1.4352 1.6141 1.615 1.388 1.0988 1.0963 1.0962 1.0964 1.0984 1.0966 0.9049 1.3935 1.0077 1.4 1.4014 1.4009 1.3891 1.0865 1.3912 1.0846 1.3933 1.0857 1.392 1.0858 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 15 1 1 5 26 26 28 27 27 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 25 26 26 26 27 27 27 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 6 26 26 3 15 15 4 14 14 5 7 7 8 26 26 9 11 11 10 12 12 13 14 14 10 16 20 25 20 25 25 17 18 19 18 19 19 21 22 23 22 23 23 24 5 27 27 28 29 29 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 119.3205 122.3736 118.3059 115.7535 123.6302 120.6014 123.1452 116.0021 120.8525 118.2539 117.308 124.438 119.5243 119.2342 121.241 120.1507 119.3371 120.5122 118.9249 121.4485 119.6263 121.205 121.7089 117.086 121.0542 113.9208 113.2018 110.0608 116.7157 99.6743 101.3042 109.0446 112.6516 113.3019 106.7692 106.7254 107.9845 112.6195 109.0897 113.1871 106.9508 107.9302 106.7185 101.7625 121.2392 117.7852 120.8785 115.8685 127.2017 115.674 118.4614 122.6293 118.8859 120.4966 119.2786 120.2227 120.0855 120.0476 119.8599 120.5564 119.3055 120.1334 120.9094 119.0389 120.0429 119.0449 120.477 120.4777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 26 26 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 13 2 2 2 20 20 20 25 25 25 2 2 2 16 16 16 25 25 25 2 16 20 1 1 5 5 26 26 28 28 27 27 31 31 27 27 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 2 2 2 2 26 26 26 26 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 5 5 5 5 7 7 7 7 26 26 26 26 9 9 9 9 10 10 10 10 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 3 15 3 15 5 27 5 27 4 14 4 14 16 20 25 16 20 25 5 7 5 7 10 10 8 26 8 26 9 11 9 11 1 27 1 27 10 12 10 12 13 14 13 14 3 3 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 24 24 24 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 -179.714 1.6841 0.208 -178.3939 -0.0644 -176.51 179.8584 3.4127 -0.1956 179.6352 178.452 -1.7172 -62.3143 74.1724 -173.2728 119.1487 -104.3647 8.1902 0.0371 -179.9343 -179.7858 0.2428 179.9919 -0.1731 -179.6271 0.1171 0.3422 -179.9137 -0.0596 179.9834 179.9709 0.0139 -0.107 176.229 179.6326 -4.0314 -0.1843 -179.9965 179.7722 -0.0401 -179.6203 0.2672 0.1955 -179.917 -0.0868 179.8051 65.6833 -175.9709 -53.013 -69.2062 49.1396 172.0974 -177.1695 -58.8237 64.1342 175.3945 -66.023 52.623 -49.4029 69.1796 -172.1744 57.6023 176.1848 -65.1692 -9.1867 -129.196 110.8603 157.3845 -36.0623 -19.0747 147.4785 160.5064 -21.272 -32.918 145.3036 178.5535 -1.9814 0.264 179.7291 -179.6091 -0.5712 -1.3947 177.6432 0.9371 -179.8539 -178.523 0.686 1.352 -179.7274 -177.6877 1.2329 -0.9937 179.2512 179.8038 0.0487 -0.1501 179.6051 -179.0599 0.6952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00221 0.00239 0.00277 0.00363 0.01385 0.01435 0.01606 0.01912 0.01961 0.02012 0.02068 0.02093 0.02104 0.02118 0.02145 0.02152 0.02160 0.02172 0.02185 0.02196 0.02200 0.02209 0.02218 0.02257 0.02334 0.02365 0.02514 0.02781 0.03280 0.03787 0.04734 0.05065 0.05485 0.05561 0.06329 0.09919 0.13498 0.15055 0.15611 0.15896 0.15943 0.15948 0.15969 0.15992 0.15998 0.15999 0.16001 0.16004 0.16005 0.16017 0.16080 0.16100 0.16229 0.16513 0.19255 0.20867 0.21844 0.21991 0.22032 0.22528 0.22802 0.22958 0.23315 0.23470 0.23759 0.23835 0.24123 0.24309 0.26469 0.30830 0.33838 0.33893 0.34059 0.34082 0.34108 0.34200 0.34485 0.35205 0.35224 0.35247 0.35305 0.35313 0.35338 0.35416 0.35436 0.35582 0.36948 0.38530 0.39736 0.41599 0.41991 0.42317 0.42846 0.43211 0.44200 0.45608 0.46000 0.46347 0.46535 0.46802 0.47305 0.47649 0.48990 0.49561 0.55641 0.60722 0.63348 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -1.98420519e-09 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 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 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 2.59362 2.05205 2.69990 2.69650 3.04992 2.67652 2.56325 2.66828 2.67722 2.05330 2.61341 2.59860 2.05303 2.66199 2.04801 2.05148 2.48665 2.71212 3.05112 3.04992 2.62300 2.07537 2.07199 2.07247 2.07141 2.07700 2.07166 1.70992 2.62591 1.90447 2.64973 2.64695 2.64664 2.62558 2.05326 2.62857 2.04919 2.63252 2.05163 2.63077 2.05163 2.05004 2.08198 2.14016 2.06082 2.03397 2.14903 2.09918 2.13553 2.02828 2.11935 2.07139 2.03886 2.17281 2.08671 2.09246 2.10395 2.09728 2.08408 2.10182 2.08097 2.11539 2.08682 2.11992 2.11714 2.04613 2.11275 1.97515 1.98618 1.91259 2.03915 1.77819 1.73886 1.90455 1.96516 1.97435 1.86751 1.86301 1.88359 1.96804 1.90143 1.97740 1.86299 1.88467 1.86305 1.77653 2.09223 2.10169 2.08775 2.02175 2.22902 2.01519 2.06599 2.14006 2.07647 2.10260 2.08208 2.09847 2.09511 2.09567 2.09235 2.10325 2.08279 2.09707 2.10985 2.07775 2.09544 2.07872 2.10219 2.10227 -3.09966 -0.00611 0.01925 3.11280 -0.03417 -3.11624 3.08500 0.00293 0.01239 -3.13694 -3.08262 0.05124 -1.34333 1.03907 2.96847 1.74849 -2.15229 -0.22290 -0.02901 3.12878 3.12072 -0.00468 -3.13057 0.00336 -3.11528 0.01384 0.00877 3.13789 0.00107 3.14036 -3.12328 0.01601 0.01628 3.09882 -3.13791 -0.05537 0.00367 3.14120 -3.13560 0.00193 3.13352 -0.00524 -0.00407 3.14035 0.00170 -3.13717 1.15699 -3.05534 -0.91398 -1.20105 0.86980 3.01117 -3.07447 -1.00361 1.13776 3.07221 -1.14604 0.92478 -0.85774 1.20720 -3.00517 1.03867 3.10360 -1.10876 0.24541 -1.85081 2.33382 2.78849 -0.56204 -0.29373 2.63893 2.76058 -0.42087 -0.58928 2.51246 3.10737 -0.04329 0.00415 3.13667 -3.12617 0.00352 -0.02465 3.10503 0.01681 -3.13900 -3.11562 0.01175 0.02468 -3.13507 -3.10503 0.01840 -0.01703 3.12807 3.13890 0.00082 -0.00371 3.13437 -3.12696 0.01112 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 -0.00047 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00069 0.00000 0.00000 0.00000 0.00000 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 -0.00003 0.00003 0.00000 0.00001 0.00000 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-0.00003 0.00001 -0.00004 0.00003 -0.00002 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 -0.00001 -0.00002 -0.00002 0.00000 -0.00006 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00002 -0.00001 -0.00002 0.00023 0.00018 0.00017 0.00008 0.00005 0.00010 0.00006 -0.00009 -0.00007 -0.00013 -0.00010 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 2.59362 2.05205 2.69990 2.69649 3.04991 2.67651 2.56325 2.66828 2.67722 2.05330 2.61341 2.59860 2.05303 2.66199 2.04801 2.05148 2.48665 2.71212 3.05110 3.04994 2.62300 2.07537 2.07199 2.07247 2.07141 2.07700 2.07166 1.70992 2.62590 1.90447 2.64974 2.64694 2.64664 2.62558 2.05326 2.62857 2.04919 2.63251 2.05163 2.63078 2.05163 2.05004 2.08199 2.14016 2.06083 2.03398 2.14903 2.09917 2.13552 2.02827 2.11936 2.07139 2.03885 2.17282 2.08671 2.09246 2.10395 2.09728 2.08408 2.10183 2.08098 2.11539 2.08681 2.11991 2.11713 2.04613 2.11275 1.97517 1.98615 1.91259 2.03917 1.77822 1.73883 1.90453 1.96518 1.97436 1.86751 1.86300 1.88359 1.96806 1.90143 1.97739 1.86299 1.88467 1.86305 1.77652 2.09222 2.10168 2.08775 2.02175 2.22902 2.01519 2.06599 2.14005 2.07647 2.10260 2.08208 2.09847 2.09510 2.09567 2.09235 2.10324 2.08279 2.09707 2.10985 2.07776 2.09544 2.07872 2.10219 2.10227 -3.09966 -0.00609 0.01926 3.11283 -0.03419 -3.11624 3.08500 0.00294 0.01238 -3.13694 -3.08265 0.05122 -1.34344 1.03897 2.96830 1.74840 -2.15237 -0.22304 -0.02900 3.12878 3.12072 -0.00469 -3.13059 0.00335 -3.11526 0.01384 0.00881 3.13790 0.00108 3.14037 -3.12328 0.01602 0.01629 3.09882 -3.13793 -0.05540 0.00368 3.14122 -3.13559 0.00195 3.13355 -0.00527 -0.00406 3.14031 0.00173 -3.13720 1.15694 -3.05539 -0.91401 -1.20109 0.86977 3.01115 -3.07449 -1.00363 1.13775 3.07215 -1.14609 0.92472 -0.85779 1.20716 -3.00522 1.03865 3.10359 -1.10878 0.24563 -1.85063 2.33398 2.78857 -0.56199 -0.29363 2.63899 2.76048 -0.42094 -0.58941 2.51236 3.10738 -0.04329 0.00413 3.13664 -3.12618 0.00352 -0.02464 3.10506 0.01682 -3.13900 -3.11560 0.01176 0.02468 -3.13507 -3.10504 0.01839 -0.01703 3.12807 3.13891 0.00082 -0.00372 3.13437 -3.12697 0.01112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000529 0.000092 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.128731e-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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 15 16 16 16 20 20 20 24 26 27 27 29 29 30 30 31 31 32 32 34 34 36 2 6 26 3 15 4 14 5 7 8 26 9 11 10 12 13 14 24 16 20 25 17 18 19 21 22 23 25 27 28 29 30 31 32 33 34 35 36 37 36 38 39 1.3725 1.0859 1.4287 1.4269 1.6139 1.4164 1.3564 1.412 1.4167 1.0866 1.383 1.3751 1.0864 1.4087 1.0838 1.0856 1.3159 1.4352 1.6146 1.614 1.388 1.0982 1.0964 1.0967 1.0961 1.0991 1.0963 0.9049 1.3896 1.0078 1.4022 1.4007 1.4005 1.3894 1.0865 1.391 1.0844 1.3931 1.0857 1.3921 1.0857 1.0848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 15 1 1 5 26 26 28 27 27 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 25 26 26 26 27 27 27 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 6 26 26 3 15 15 4 14 14 5 7 7 8 26 26 9 11 11 10 12 12 13 14 14 10 16 20 25 20 25 25 17 18 19 18 19 19 21 22 23 22 23 23 24 5 27 27 28 29 29 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 119.2889 122.6223 118.0766 116.5379 123.1303 120.2744 122.3569 116.2118 121.4298 118.6817 116.8181 124.493 119.5596 119.8891 120.5474 120.1652 119.409 120.4257 119.2309 121.2027 119.566 121.4623 121.303 117.2345 121.0519 113.1678 113.8 109.5836 116.8348 101.8826 99.6296 109.1226 112.5953 113.1222 107.0005 106.7424 107.9216 112.7606 108.9439 113.2967 106.7417 107.9839 106.7449 101.7874 119.8759 120.4178 119.619 115.8379 127.7136 115.4618 118.3726 122.6161 118.9727 120.4701 119.2946 120.2332 120.0408 120.0732 119.8825 120.5071 119.3348 120.153 120.8853 119.0466 120.0599 119.1018 120.4466 120.4513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 26 26 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 13 2 2 2 20 20 20 25 25 25 2 2 2 16 16 16 25 25 25 2 16 20 1 1 5 5 26 26 28 28 27 27 31 31 27 27 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 2 2 2 2 26 26 26 26 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 5 5 5 5 7 7 7 7 26 26 26 26 9 9 9 9 10 10 10 10 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 3 15 3 15 5 27 5 27 4 14 4 14 16 20 25 16 20 25 5 7 5 7 10 10 8 26 8 26 9 11 9 11 1 27 1 27 10 12 10 12 13 14 13 14 3 3 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 24 24 24 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 -177.5974 -0.3501 1.103 178.3504 -1.958 -178.5474 176.7574 0.168 0.7097 -179.7335 -176.6212 2.9356 -76.9672 59.5346 170.0806 100.1812 -123.317 -12.771 -1.662 179.2661 178.804 -0.2679 -179.3687 0.1925 -178.4923 0.793 0.5027 179.788 0.0613 179.9293 -178.9508 0.9173 0.9327 177.5495 -179.7892 -3.1724 0.2102 179.9773 -179.6565 0.1106 179.5376 -0.3 -0.2334 179.929 0.0975 -179.7468 66.2904 -175.0583 -52.3671 -68.8152 49.8361 172.5273 -176.1539 -57.5026 65.1886 176.0244 -65.6634 52.9859 -49.145 69.1672 -172.1835 59.5113 177.8234 -63.5273 14.0609 -106.0439 133.7178 159.7685 -32.2024 -16.8296 151.1995 158.1693 -24.114 -33.7634 143.9533 178.0394 -2.4805 0.2377 179.7179 -179.1161 0.2016 -1.4126 177.9052 0.9634 -179.8514 -178.5119 0.6733 1.414 -179.6265 -177.9051 1.0544 -0.9759 179.2254 179.8455 0.0468 -0.2125 179.5863 -179.1615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 5 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 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 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 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 7 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 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. 39 39 39 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 0 243.0062999999999 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|33 H 1S|2S|3PX|3PY|3PZ|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|35 H 1S|2S|3PX|3PY|3PZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ 1.99662 0.67474 0.76222 0.72820 0.57980 0.51385 0.24652 0.24025 0.44384 0.00281 0.00507 0.00268 0.00899 0.01488 1.99692 0.68205 0.77048 0.76863 0.50377 0.51062 0.17388 0.15442 0.36348 0.00251 0.00650 0.00451 0.01049 0.00902 1.99656 0.68299 0.70294 0.77888 0.58485 0.38900 0.05855 0.18591 0.40062 0.00385 0.00922 0.00619 0.02028 0.01882 1.99659 0.68256 0.76591 0.75401 0.56630 0.43368 0.15552 0.08430 0.40157 0.00303 0.00893 0.00455 0.01167 0.01388 1.99646 0.66773 0.73548 0.73484 0.62389 0.48728 0.26098 0.23284 0.48135 0.00291 0.00439 0.00365 0.00991 0.01160 0.52877 0.32598 0.00313 0.00659 0.00270 1.99653 0.68601 0.76882 0.74863 0.53162 0.48667 0.19213 0.25746 0.40141 0.00272 0.00620 0.00303 0.01058 0.01295 0.52906 0.33362 0.00344 0.00580 0.00316 1.99657 0.67622 0.75963 0.74388 0.57102 0.52319 0.18726 0.24934 0.43839 0.00285 0.00502 0.00299 0.00988 0.01265 1.99628 0.68871 0.75829 0.73370 0.55196 0.41861 0.22282 0.12984 0.37306 0.00356 0.00319 0.01041 0.02111 0.01605 0.53027 0.30675 0.00327 0.00628 0.00239 0.52956 0.30478 0.00340 0.00610 0.00265 0.53297 0.29320 0.00779 0.00130 0.00240 1.99759 0.78363 0.83498 0.90648 0.72286 0.91200 0.35180 0.44704 0.52822 0.00321 0.00726 0.00598 0.01274 0.00810 1.99677 0.51626 0.36987 0.54243 0.58967 0.31672 0.11278 0.14031 0.18909 0.01694 0.00643 0.01317 0.00894 0.01482 1.99661 0.64482 0.68183 0.69244 0.72683 0.62070 0.34676 0.33648 0.37525 0.00468 0.00274 0.00562 0.00292 0.00753 0.52085 0.36722 0.00569 0.00304 0.00337 0.52372 0.36784 0.00404 0.00492 0.00291 0.52384 0.37142 0.00270 0.00429 0.00492 1.99658 0.64360 0.68193 0.70346 0.71530 0.62937 0.35135 0.35025 0.37023 0.00780 0.00052 0.00446 0.00346 0.00733 0.52359 0.36620 0.00408 0.00507 0.00271 0.52057 0.36890 0.00593 0.00326 0.00294 0.52381 0.36947 0.00240 0.00361 0.00586 0.41460 0.32859 0.00163 0.02520 0.00119 0.55355 0.48841 0.00268 0.00605 0.00136 1.99652 0.68675 0.68570 0.78983 0.56115 0.37710 0.03789 0.10972 0.37657 0.00387 0.01393 0.00767 0.01900 0.01600 1.99703 0.74004 0.78179 0.82896 0.96276 0.86139 0.35390 0.45196 0.66303 0.00322 0.00666 0.00319 0.00843 0.00985 0.51226 0.17027 0.00549 0.01057 0.00855 1.99645 0.68436 0.71827 0.64263 0.68248 0.37837 0.14686 0.23178 0.18896 0.01225 0.01338 0.00994 0.01023 0.01313 1.99650 0.67441 0.72908 0.67104 0.67597 0.48926 0.22348 0.34782 0.32622 0.00497 0.00746 0.00615 0.00793 0.00674 1.99656 0.67450 0.72596 0.68234 0.66890 0.47753 0.29508 0.30690 0.28469 0.00684 0.00696 0.00612 0.00768 0.00576 1.99653 0.67928 0.71967 0.66172 0.67551 0.50122 0.28850 0.29074 0.28396 0.00702 0.00805 0.00581 0.00875 0.00603 0.53079 0.33038 0.00237 0.00397 0.00583 1.99652 0.67939 0.72924 0.65751 0.66947 0.50447 0.20817 0.32182 0.33774 0.00525 0.00812 0.00595 0.00840 0.00798 0.52848 0.31876 0.00690 0.00240 0.00316 1.99650 0.67493 0.72337 0.66456 0.68043 0.49173 0.24020 0.33638 0.29435 0.00669 0.00793 0.00549 0.00597 0.00840 0.53297 0.32327 0.00665 0.00229 0.00309 0.53278 0.32094 0.00246 0.00395 0.00560 0.53248 0.32750 0.00413 0.00497 0.00301 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 C C C C C H C H C C H H H N B C H H H C H H H H H C N H C C C C H C H C H H H -0.220481 0.042737 0.161348 0.117485 -0.253329 0.132845 -0.104746 0.124910 -0.178884 0.072412 0.151054 0.153516 0.162350 -0.521894 0.165804 -0.445197 0.099826 0.096565 0.092827 -0.465643 0.098363 0.098393 0.094856 0.228790 -0.052046 0.318302 -0.672217 0.292862 0.270916 -0.167037 -0.145816 -0.132795 0.126661 -0.140029 0.140299 -0.136932 0.131738 0.134274 0.127912 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 66 67 68 69 70 71 72 73 74 75 O O O O O V V V V V -0.341294 -0.332131 -0.327983 -0.302326 -0.262782 0.003167 0.043552 0.068210 0.076603 0.095862 1.519224 1.168068 1.116466 1.247262 1.461980 1.472095 1.396333 1.320227 1.437878 1.461263 7.880317250656D+02 -0.6677 5.6434 0.0975 5.6836 -95.4124 -103.9698 -122.4061 -10.1112 -3.7307 4.5682 11.8504 3.2930 -15.1433 -10.1112 -3.7307 4.5682 1221.2882 -13.1148 82.3406 439.3245 4.3142 69.6282 489.0915 -41.7483 28.0081 -32.9028 -15674.0475 -2452.8759 -673.5001 -324.7931 -1124.0428 -491.0079 -140.1497 -703.8723 -149.4677 -3126.6092 -3126.4734 -595.2246 201.0486 -208.9910 -49.7545 Gaussian 16 05-May-2021 Gaussian 16 30-May-2019 EM64W-G16RevC.01 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 0 243.0062999999999 AuxInfo=1/0/N:16,20,36,32,34,9,7,30,31,10,5,1,4,29,26,2,3,15,14,27;24/E:(1,2)(4,5)(8,9);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4,19.2;/rA:39nC3C3C3C3C3HC3HC3C3HHHN2B4CHHHCHHHH0HC3NHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;;s15;s1s5;s26;s27;s27;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:-4.0354,-.069,.0232;-2.6641,-.031,-.0194;-2.0613,1.2622,.0014;-2.8242,2.4531,.0775;-4.2326,2.3554,.0987;-4.5396,-1.0304,.0493;-2.104,3.6728,.1067;-4.8323,3.2609,.132;-.7297,3.665,.0607;-.0511,2.4332,-.0202;-2.6473,4.6118,.1636;-.162,4.5879,.0817;1.0325,2.3852,-.066;-.706,1.2922,-.0465;-1.7446,-1.3574,-.0248;-1.6135,-2.0453,1.43;-2.595,-2.4324,1.7347;-.919,-2.8937,1.4338;-1.2941,-1.3443,2.2107;-2.0274,-2.3408,-1.2729;-1.3474,-3.2001,-1.2982;-3.0456,-2.7452,-1.185;-1.9709,-1.8357,-2.2443;-.446,-.113,-.1787;-.4285,-1.01,-.2963;-4.8379,1.1124,.0622;-6.2225,1.0204,.1349;-6.7002,1.8413,.4719;-7.0459,.0255,-.4113;-8.3218,-.1576,.1367;-6.6602,-.7555,-1.5081;-9.1888,-1.103,-.3969;-8.6247,.4423,.9906;-7.5274,-1.7158,-2.0184;-5.6896,-.6051,-1.9678;-8.7949,-1.8966,-1.4719;-10.1745,-1.2279,.0408;-7.2095,-2.3164,-2.8652;-9.4681,-2.6432,-1.8798; NProcShared=5 Mem=8GB OldChk=Quinoline_Me2-TS1_init_DZ.chk Chk=Quinoline_Me2-TS1_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=4,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=2,72=13,74=-58,116=-2,140=1/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/28=1,96=20/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,8=6,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-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 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Quinoline_Me2-TS1 DZ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Quinoline_Me2-TS1_DZ.chk" 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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 15 16 16 16 20 20 20 24 26 27 27 29 29 30 30 31 31 32 32 34 34 36 2 6 26 3 15 4 14 5 7 8 26 9 11 10 12 13 14 24 16 20 25 17 18 19 21 22 23 25 27 28 29 30 31 32 33 34 35 36 37 36 38 39 1.3725 1.0859 1.4287 1.4269 1.6139 1.4164 1.3564 1.412 1.4167 1.0866 1.383 1.3751 1.0864 1.4087 1.0838 1.0856 1.3159 1.4352 1.6146 1.614 1.388 1.0982 1.0964 1.0967 1.0961 1.0991 1.0963 0.9049 1.3896 1.0078 1.4022 1.4007 1.4005 1.3894 1.0865 1.391 1.0844 1.3931 1.0857 1.3921 1.0857 1.0848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 15 1 1 5 26 26 28 27 27 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 25 26 26 26 27 27 27 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 6 26 26 3 15 15 4 14 14 5 7 7 8 26 26 9 11 11 10 12 12 13 14 14 10 16 20 25 20 25 25 17 18 19 18 19 19 21 22 23 22 23 23 24 5 27 27 28 29 29 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 119.2889 122.6223 118.0766 116.5379 123.1303 120.2744 122.3569 116.2118 121.4298 118.6817 116.8181 124.493 119.5596 119.8891 120.5474 120.1652 119.409 120.4257 119.2309 121.2027 119.566 121.4623 121.303 117.2345 121.0519 113.1678 113.8 109.5836 116.8348 101.8826 99.6296 109.1226 112.5953 113.1222 107.0005 106.7424 107.9216 112.7606 108.9439 113.2967 106.7417 107.9839 106.7449 101.7874 119.8759 120.4178 119.619 115.8379 127.7136 115.4618 118.3726 122.6161 118.9727 120.4701 119.2946 120.2332 120.0408 120.0732 119.8825 120.5071 119.3348 120.153 120.8853 119.0466 120.0599 119.1018 120.4466 120.4513 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 26 26 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 13 2 2 2 20 20 20 25 25 25 2 2 2 16 16 16 25 25 25 2 16 20 1 1 5 5 26 26 28 28 27 27 31 31 27 27 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 2 2 2 2 26 26 26 26 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 5 5 5 5 7 7 7 7 26 26 26 26 9 9 9 9 10 10 10 10 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 3 15 3 15 5 27 5 27 4 14 4 14 16 20 25 16 20 25 5 7 5 7 10 10 8 26 8 26 9 11 9 11 1 27 1 27 10 12 10 12 13 14 13 14 3 3 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 24 24 24 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 -177.5974 -0.3501 1.103 178.3504 -1.958 -178.5474 176.7574 0.168 0.7097 -179.7335 -176.6212 2.9356 -76.9672 59.5346 170.0806 100.1812 -123.317 -12.771 -1.662 179.2661 178.804 -0.2679 -179.3687 0.1925 -178.4923 0.793 0.5027 179.788 0.0613 179.9293 -178.9508 0.9173 0.9327 177.5495 -179.7892 -3.1724 0.2102 179.9773 -179.6565 0.1106 179.5376 -0.3 -0.2334 179.929 0.0975 -179.7468 66.2904 -175.0583 -52.3671 -68.8152 49.8361 172.5273 -176.1539 -57.5026 65.1886 176.0244 -65.6634 52.9859 -49.145 69.1672 -172.1835 59.5113 177.8234 -63.5273 14.0609 -106.0439 133.7178 159.7685 -32.2024 -16.8296 151.1995 158.1693 -24.114 -33.7634 143.9533 178.0394 -2.4805 0.2377 179.7179 -179.1161 0.2016 -1.4126 177.9052 0.9634 -179.8514 -178.5119 0.6733 1.414 -179.6265 -177.9051 1.0544 -0.9759 179.2254 179.8455 0.0468 -0.2125 179.5863 -179.1615 0.6373 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 2 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02097 0.00047 0.00181 0.00190 0.00223 0.00295 0.01220 0.01346 0.01466 0.01559 0.01654 0.01739 0.01799 0.01819 0.01900 0.02027 0.02159 0.02230 0.02281 0.02334 0.02371 0.02467 0.02560 0.02580 0.02686 0.02787 0.02849 0.02986 0.02995 0.03234 0.03271 0.03583 0.03711 0.03932 0.03982 0.04108 0.04357 0.06702 0.07155 0.07805 0.10831 0.10984 0.11120 0.11142 0.11194 0.11681 0.11720 0.11815 0.12026 0.12073 0.12311 0.12408 0.12611 0.12922 0.13035 0.13108 0.13687 0.16192 0.17784 0.18051 0.18430 0.18501 0.19086 0.19372 0.19623 0.19943 0.20382 0.20640 0.21500 0.21795 0.22280 0.22449 0.23962 0.26182 0.27802 0.30017 0.30345 0.33422 0.33604 0.33741 0.33901 0.34254 0.34327 0.34700 0.36141 0.36232 0.36394 0.36458 0.36604 0.36658 0.36679 0.36889 0.37092 0.37481 0.38105 0.38272 0.39699 0.42047 0.43106 0.44041 0.44916 0.48242 0.48428 0.49085 0.49645 0.51262 0.51806 0.52825 0.54797 0.56260 0.61556 5.431644455e-09 -1.15420864e-08 Linear search 1 2 0.00019632 0.00000003 0.00000002 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 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 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 2.59360 2.05205 2.69975 2.69664 3.04906 2.67664 2.56351 2.66845 2.67726 2.05334 2.61316 2.59831 2.05305 2.66233 2.04806 2.05164 2.48652 2.73533 3.05035 3.04930 2.62991 2.07528 2.07193 2.07239 2.07133 2.07694 2.07155 1.70087 2.62616 1.90446 2.64957 2.64699 2.64668 2.62557 2.05326 2.62857 2.04918 2.63252 2.05163 2.63077 2.05164 2.05003 2.08223 2.13997 2.06077 2.03493 2.14722 2.09995 2.13431 2.02872 2.12013 2.07190 2.03904 2.17212 2.08657 2.09268 2.10387 2.09688 2.08415 2.10216 2.08076 2.11547 2.08695 2.11890 2.11842 2.04586 2.11112 1.97620 1.98764 1.91497 2.04042 1.77683 1.73286 1.90363 1.96568 1.97418 1.86766 1.86307 1.88395 1.96864 1.90042 1.97743 1.86290 1.88509 1.86308 1.76571 2.09196 2.10169 2.08801 2.02172 2.22894 2.01524 2.06601 2.14012 2.07638 2.10264 2.08208 2.09843 2.09513 2.09568 2.09231 2.10327 2.08276 2.09707 2.10988 2.07774 2.09542 2.07867 2.10222 2.10229 -3.09963 -0.00789 0.01904 3.11078 -0.03392 -3.11583 3.08502 0.00310 0.01242 -3.13665 -3.08076 0.05336 -1.35412 1.03299 2.95728 1.73583 -2.16024 -0.23595 -0.02891 3.12882 3.12054 -0.00492 -3.13064 0.00354 -3.11540 0.01380 0.00873 3.13793 0.00111 3.14037 -3.12331 0.01594 0.01617 3.09856 -3.13794 -0.05555 0.00386 3.14122 -3.13536 0.00199 3.13318 -0.00551 -0.00424 3.14025 0.00178 -3.13702 1.15876 -3.05367 -0.91156 -1.20422 0.86654 3.00865 -3.07020 -0.99944 1.14267 3.07093 -1.14773 0.92246 -0.85422 1.21031 -3.00269 1.03749 3.10202 -1.11098 0.25932 -1.83846 2.34728 2.78725 -0.56365 -0.29480 2.63748 2.76199 -0.41925 -0.58826 2.51368 3.10757 -0.04311 0.00415 3.13665 -3.12634 0.00327 -0.02463 3.10499 0.01680 -3.13900 -3.11562 0.01176 0.02464 -3.13512 -3.10500 0.01843 -0.01703 3.12808 3.13889 0.00082 -0.00368 3.13439 -3.12693 0.01114 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00045 -0.00001 0.00000 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00003 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00008 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00022 -0.00001 0.00002 -0.00001 0.00001 0.00003 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 -0.00004 0.00000 -0.00005 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00004 -0.00027 -0.00023 -0.00039 -0.00032 -0.00027 -0.00043 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 -0.00010 -0.00010 -0.00010 0.00001 0.00001 0.00001 -0.00009 -0.00010 -0.00010 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 0.00042 0.00035 0.00037 -0.00006 0.00022 -0.00006 0.00021 -0.00013 -0.00013 0.00015 0.00014 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00045 -0.00001 0.00000 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00003 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00008 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00022 -0.00001 0.00002 -0.00001 0.00001 0.00003 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 -0.00004 0.00000 -0.00005 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00004 -0.00027 -0.00023 -0.00039 -0.00032 -0.00027 -0.00043 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 -0.00010 -0.00010 -0.00010 0.00001 0.00001 0.00001 -0.00009 -0.00010 -0.00010 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 0.00042 0.00035 0.00037 -0.00006 0.00022 -0.00006 0.00021 -0.00013 -0.00013 0.00015 0.00014 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.59360 2.05205 2.69975 2.69666 3.04908 2.67665 2.56352 2.66845 2.67726 2.05334 2.61316 2.59830 2.05305 2.66233 2.04806 2.05164 2.48652 2.73578 3.05034 3.04930 2.63001 2.07527 2.07193 2.07239 2.07133 2.07694 2.07154 1.70084 2.62615 1.90446 2.64956 2.64699 2.64669 2.62557 2.05326 2.62857 2.04918 2.63252 2.05163 2.63077 2.05164 2.05003 2.08223 2.13997 2.06077 2.03494 2.14718 2.09999 2.13429 2.02874 2.12013 2.07191 2.03905 2.17211 2.08657 2.09268 2.10387 2.09687 2.08415 2.10216 2.08076 2.11547 2.08695 2.11889 2.11844 2.04586 2.11111 1.97623 1.98766 1.91498 2.04042 1.77691 1.73272 1.90362 1.96568 1.97418 1.86767 1.86307 1.88395 1.96865 1.90041 1.97744 1.86290 1.88509 1.86308 1.76549 2.09195 2.10170 2.08800 2.02173 2.22897 2.01525 2.06601 2.14012 2.07638 2.10264 2.08208 2.09842 2.09513 2.09568 2.09231 2.10327 2.08276 2.09707 2.10988 2.07774 2.09542 2.07867 2.10222 2.10229 -3.09962 -0.00793 0.01904 3.11074 -0.03390 -3.11583 3.08503 0.00310 0.01241 -3.13665 -3.08072 0.05341 -1.35439 1.03277 2.95689 1.73552 -2.16051 -0.23639 -0.02890 3.12882 3.12054 -0.00492 -3.13065 0.00354 -3.11541 0.01380 0.00872 3.13793 0.00111 3.14036 -3.12332 0.01593 0.01616 3.09855 -3.13794 -0.05555 0.00387 3.14122 -3.13536 0.00199 3.13318 -0.00551 -0.00424 3.14025 0.00178 -3.13702 1.15871 -3.05372 -0.91161 -1.20433 0.86643 3.00855 -3.07019 -0.99943 1.14268 3.07085 -1.14782 0.92236 -0.85425 1.21027 -3.00273 1.03748 3.10199 -1.11101 0.25974 -1.83811 2.34765 2.78720 -0.56344 -0.29486 2.63769 2.76186 -0.41939 -0.58811 2.51382 3.10757 -0.04310 0.00416 3.13666 -3.12635 0.00326 -0.02464 3.10498 0.01680 -3.13901 -3.11562 0.01176 0.02464 -3.13511 -3.10500 0.01844 -0.01704 3.12808 3.13888 0.00082 -0.00367 3.13439 -3.12693 0.01114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000003 0.000916 0.000196 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.055225e-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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 15 16 16 16 20 20 20 24 26 27 27 29 29 30 30 31 31 32 32 34 34 36 2 6 26 3 15 4 14 5 7 8 26 9 11 10 12 13 14 24 16 20 25 17 18 19 21 22 23 25 27 28 29 30 31 32 33 34 35 36 37 36 38 39 1.3725 1.0859 1.4286 1.427 1.6135 1.4164 1.3565 1.4121 1.4167 1.0866 1.3828 1.375 1.0864 1.4088 1.0838 1.0857 1.3158 1.4475 1.6142 1.6136 1.3917 1.0982 1.0964 1.0967 1.0961 1.0991 1.0962 0.9001 1.3897 1.0078 1.4021 1.4007 1.4006 1.3894 1.0865 1.391 1.0844 1.3931 1.0857 1.3921 1.0857 1.0848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 15 1 1 5 26 26 28 27 27 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 25 26 26 26 27 27 27 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 6 26 26 3 15 15 4 14 14 5 7 7 8 26 26 9 11 11 10 12 12 13 14 14 10 16 20 25 20 25 25 17 18 19 18 19 19 21 22 23 22 23 23 24 5 27 27 28 29 29 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 119.3031 122.611 118.0733 116.5931 123.0267 120.3183 122.2869 116.237 121.4746 118.7112 116.8282 124.4535 119.5518 119.9015 120.5429 120.1422 119.4129 120.4447 119.2187 121.2074 119.5734 121.4039 121.3768 117.2191 120.9583 113.2281 113.8836 109.7199 116.9073 101.8048 99.2855 109.0697 112.6253 113.1121 107.0092 106.7462 107.9422 112.7948 108.8859 113.2983 106.7366 108.0077 106.7466 101.1677 119.8605 120.4179 119.6339 115.8362 127.7086 115.4648 118.3739 122.6199 118.968 120.4725 119.2945 120.2309 120.0424 120.0736 119.8805 120.5087 119.3333 120.153 120.8875 119.0458 120.0585 119.0989 120.4483 120.4525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 26 26 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 13 2 2 2 20 20 20 25 25 25 2 2 2 16 16 16 25 25 25 2 16 20 1 1 5 5 26 26 28 28 27 27 31 31 27 27 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 2 2 2 2 26 26 26 26 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 5 5 5 5 7 7 7 7 26 26 26 26 9 9 9 9 10 10 10 10 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 3 15 3 15 5 27 5 27 4 14 4 14 16 20 25 16 20 25 5 7 5 7 10 10 8 26 8 26 9 11 9 11 1 27 1 27 10 12 10 12 13 14 13 14 3 3 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 24 24 24 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 -177.5956 -0.4519 1.0911 178.2348 -1.9434 -178.5242 176.7587 0.1779 0.7116 -179.7166 -176.5143 3.0575 -77.5851 59.1862 169.4398 99.456 -123.7727 -13.5191 -1.6567 179.2679 178.7936 -0.2818 -179.3726 0.203 -178.4993 0.7907 0.5001 179.7901 0.0639 179.9297 -178.9527 0.9131 0.9265 177.5342 -179.7906 -3.1828 0.2214 179.9786 -179.643 0.1142 179.5181 -0.3156 -0.2432 179.9232 0.1021 -179.7383 66.3919 -174.9624 -52.2283 -68.9968 49.6489 172.383 -175.9096 -57.2639 65.4702 175.9516 -65.7599 52.8531 -48.943 69.3455 -172.0416 59.444 177.7325 -63.6546 14.8578 -105.3363 134.4892 159.6979 -32.295 -16.8906 151.1165 158.2502 -24.0215 -33.7049 144.0234 178.0508 -2.4698 0.2377 179.7171 -179.1264 0.1873 -1.411 177.9027 0.9626 -179.8517 -178.5118 0.6738 1.4115 -179.6289 -177.9034 1.0562 -0.976 179.2261 179.845 0.0471 -0.2107 179.5872 -179.1598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 5 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 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 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 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 7 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 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. 39 39 39 1.00e+00 60 F 0.000000 1.372487 0.000000 2.381146 1.426925 0.000000 2.798375 2.491073 1.416352 0.000000 2.433570 2.858122 2.432990 1.411994 0.000000 1.085897 2.126292 3.376469 3.883048 3.400023 0.000000 4.211648 3.747946 2.413240 1.416722 2.503299 5.296697 0.000000 3.425625 3.944633 3.419142 2.165199 1.086561 4.302017 2.759324 0.000000 4.987182 4.172356 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1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 H 1S 2S 3PX 3PY 3PZ 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 27 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 H 1S 2S 3PX 3PY 3PZ 29 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 30 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 31 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 32 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 33 H 1S 2S 3PX 3PY 3PZ 34 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 35 H 1S 2S 3PX 3PY 3PZ 36 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 37 H 1S 2S 3PX 3PY 3PZ 38 H 1S 2S 3PX 3PY 3PZ 39 H 1S 2S 3PX 3PY 3PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|33 H 1S|2S|3PX|3PY|3PZ|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|35 H 1S|2S|3PX|3PY|3PZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ 1.99662 0.67474 0.76222 0.72820 0.57980 0.51385 0.24652 0.24025 0.44384 0.00281 0.00507 0.00268 0.00899 0.01488 1.99692 0.68205 0.77048 0.76863 0.50377 0.51062 0.17388 0.15442 0.36348 0.00251 0.00650 0.00451 0.01049 0.00902 1.99656 0.68299 0.70294 0.77888 0.58485 0.38900 0.05855 0.18591 0.40062 0.00385 0.00922 0.00619 0.02028 0.01882 1.99659 0.68256 0.76591 0.75401 0.56630 0.43368 0.15552 0.08430 0.40157 0.00303 0.00893 0.00455 0.01167 0.01388 1.99646 0.66773 0.73548 0.73484 0.62390 0.48728 0.26098 0.23284 0.48135 0.00291 0.00439 0.00365 0.00991 0.01160 0.52877 0.32598 0.00313 0.00659 0.00270 1.99653 0.68601 0.76882 0.74863 0.53162 0.48667 0.19213 0.25746 0.40141 0.00272 0.00620 0.00303 0.01058 0.01295 0.52906 0.33362 0.00344 0.00580 0.00316 1.99657 0.67622 0.75963 0.74388 0.57102 0.52319 0.18726 0.24934 0.43839 0.00285 0.00502 0.00299 0.00988 0.01265 1.99628 0.68871 0.75829 0.73370 0.55196 0.41861 0.22282 0.12984 0.37306 0.00356 0.00319 0.01041 0.02111 0.01605 0.53027 0.30675 0.00327 0.00628 0.00239 0.52956 0.30478 0.00340 0.00610 0.00265 0.53297 0.29320 0.00779 0.00130 0.00240 1.99759 0.78363 0.83498 0.90648 0.72286 0.91200 0.35180 0.44704 0.52822 0.00321 0.00726 0.00598 0.01274 0.00810 1.99677 0.51626 0.36987 0.54243 0.58967 0.31672 0.11278 0.14031 0.18909 0.01694 0.00643 0.01317 0.00894 0.01482 1.99661 0.64482 0.68183 0.69244 0.72683 0.62070 0.34676 0.33648 0.37525 0.00468 0.00274 0.00562 0.00292 0.00753 0.52085 0.36722 0.00569 0.00304 0.00337 0.52372 0.36785 0.00404 0.00492 0.00291 0.52384 0.37142 0.00270 0.00429 0.00492 1.99658 0.64360 0.68193 0.70346 0.71530 0.62937 0.35135 0.35025 0.37023 0.00780 0.00052 0.00446 0.00346 0.00733 0.52359 0.36620 0.00408 0.00507 0.00271 0.52057 0.36890 0.00593 0.00326 0.00294 0.52381 0.36947 0.00240 0.00361 0.00586 0.41460 0.32859 0.00163 0.02520 0.00119 0.55355 0.48841 0.00268 0.00605 0.00136 1.99652 0.68675 0.68570 0.78983 0.56115 0.37710 0.03789 0.10972 0.37657 0.00387 0.01393 0.00767 0.01900 0.01600 1.99703 0.74004 0.78179 0.82896 0.96276 0.86139 0.35390 0.45196 0.66303 0.00322 0.00666 0.00319 0.00843 0.00985 0.51226 0.17027 0.00549 0.01057 0.00855 1.99645 0.68436 0.71827 0.64263 0.68248 0.37837 0.14686 0.23178 0.18896 0.01225 0.01338 0.00994 0.01023 0.01313 1.99650 0.67441 0.72908 0.67104 0.67597 0.48926 0.22348 0.34782 0.32622 0.00497 0.00746 0.00615 0.00793 0.00674 1.99656 0.67450 0.72596 0.68234 0.66890 0.47753 0.29508 0.30690 0.28469 0.00684 0.00696 0.00612 0.00768 0.00576 1.99653 0.67928 0.71967 0.66172 0.67551 0.50122 0.28850 0.29074 0.28396 0.00702 0.00805 0.00581 0.00875 0.00603 0.53079 0.33038 0.00237 0.00397 0.00583 1.99652 0.67939 0.72924 0.65751 0.66947 0.50447 0.20817 0.32182 0.33774 0.00525 0.00812 0.00595 0.00840 0.00798 0.52848 0.31876 0.00690 0.00240 0.00316 1.99650 0.67493 0.72337 0.66456 0.68043 0.49173 0.24020 0.33638 0.29435 0.00669 0.00793 0.00549 0.00597 0.00840 0.53297 0.32327 0.00665 0.00229 0.00309 0.53278 0.32094 0.00246 0.00395 0.00560 0.53248 0.32750 0.00413 0.00497 0.00301 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 C C C C C H C H C C H H H N B C H H H C H H H H H C N H C C C C H C H C H H H -0.220481 0.042737 0.161348 0.117485 -0.253330 0.132845 -0.104746 0.124910 -0.178884 0.072412 0.151054 0.153516 0.162350 -0.521895 0.165804 -0.445197 0.099826 0.096565 0.092827 -0.465643 0.098363 0.098393 0.094856 0.228790 -0.052046 0.318302 -0.672217 0.292862 0.270916 -0.167037 -0.145816 -0.132795 0.126661 -0.140030 0.140299 -0.136932 0.131738 0.134274 0.127912 0.00000 -0.6677 5.6434 0.0975 5.6836 -95.4123 -103.9698 -122.4061 -10.1112 -3.7307 4.5682 11.8504 3.2930 -15.1434 -10.1112 -3.7307 4.5682 1221.2877 -13.1149 82.3406 439.3246 4.3141 69.6282 489.0915 -41.7483 28.0081 -32.9028 -15674.0437 -2452.8761 -673.5002 -324.7930 -1124.0427 -491.0077 -140.1497 -703.8723 -149.4677 -3126.6094 -3126.4734 -595.2246 201.0486 -208.9910 -49.7545 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 114 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 9.41D-02 6.51D-02. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 2.13D-02 2.72D-02. 114 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 3.22D-04 3.69D-03. 114 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 2.36D-06 2.28D-04. 114 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 1.68D-08 1.31D-05. 114 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 8.63D-11 8.44D-07. 103 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 3.98D-13 6.11D-08. 25 vectors produced by pass 7 Test12= 2.14D-14 1.00D-09 XBig12= 1.76D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 812 with 120 vectors. 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2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 H 1S 2S 3PX 3PY 3PZ 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 27 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 H 1S 2S 3PX 3PY 3PZ 29 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 30 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 31 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 32 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 33 H 1S 2S 3PX 3PY 3PZ 34 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 35 H 1S 2S 3PX 3PY 3PZ 36 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 37 H 1S 2S 3PX 3PY 3PZ 38 H 1S 2S 3PX 3PY 3PZ 39 H 1S 2S 3PX 3PY 3PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|33 H 1S|2S|3PX|3PY|3PZ|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|35 H 1S|2S|3PX|3PY|3PZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ 1.99662 0.67473 0.76216 0.72819 0.57991 0.51356 0.24623 0.24043 0.44397 0.00281 0.00508 0.00268 0.00900 0.01487 1.99693 0.68193 0.77038 0.76856 0.50435 0.51051 0.17381 0.15445 0.36383 0.00251 0.00650 0.00450 0.01046 0.00903 1.99656 0.68291 0.70330 0.77835 0.58483 0.38911 0.05828 0.18614 0.40086 0.00385 0.00921 0.00618 0.02023 0.01889 1.99659 0.68254 0.76578 0.75410 0.56629 0.43375 0.15520 0.08470 0.40161 0.00303 0.00891 0.00456 0.01168 0.01387 1.99646 0.66777 0.73557 0.73485 0.62366 0.48731 0.26094 0.23274 0.48118 0.00291 0.00440 0.00365 0.00991 0.01161 0.52878 0.32616 0.00313 0.00659 0.00270 1.99653 0.68594 0.76885 0.74845 0.53193 0.48667 0.19222 0.25740 0.40171 0.00272 0.00620 0.00303 0.01057 0.01296 0.52908 0.33372 0.00344 0.00580 0.00315 1.99657 0.67623 0.75968 0.74386 0.57089 0.52307 0.18725 0.24926 0.43837 0.00285 0.00502 0.00299 0.00988 0.01265 1.99628 0.68866 0.75809 0.73379 0.55190 0.41906 0.22283 0.13042 0.37340 0.00355 0.00318 0.01039 0.02119 0.01604 0.53029 0.30707 0.00327 0.00627 0.00239 0.52960 0.30518 0.00339 0.00610 0.00265 0.53309 0.29401 0.00778 0.00129 0.00240 1.99760 0.78384 0.83466 0.90716 0.72087 0.91245 0.35165 0.44853 0.52705 0.00322 0.00723 0.00602 0.01274 0.00808 1.99677 0.51682 0.36779 0.54325 0.58969 0.31899 0.11331 0.14035 0.18873 0.01689 0.00659 0.01319 0.00899 0.01476 1.99661 0.64480 0.68211 0.69240 0.72705 0.62043 0.34702 0.33627 0.37465 0.00459 0.00282 0.00561 0.00290 0.00753 0.52078 0.36660 0.00568 0.00304 0.00339 0.52371 0.36748 0.00404 0.00492 0.00291 0.52378 0.37079 0.00272 0.00431 0.00489 1.99658 0.64350 0.68221 0.70386 0.71504 0.62961 0.35191 0.35043 0.36959 0.00782 0.00053 0.00443 0.00346 0.00732 0.52357 0.36572 0.00408 0.00507 0.00270 0.52048 0.36815 0.00593 0.00327 0.00295 0.52376 0.36876 0.00240 0.00359 0.00587 0.41550 0.33208 0.00161 0.02480 0.00118 0.55306 0.48301 0.00267 0.00612 0.00139 1.99652 0.68670 0.68560 0.78978 0.56147 0.37713 0.03800 0.10970 0.37679 0.00387 0.01390 0.00767 0.01899 0.01602 1.99703 0.74003 0.78176 0.82942 0.96234 0.86138 0.35395 0.45261 0.66237 0.00322 0.00667 0.00320 0.00842 0.00984 0.51226 0.17031 0.00549 0.01056 0.00856 1.99645 0.68438 0.71834 0.64238 0.68262 0.37834 0.14674 0.23226 0.18851 0.01227 0.01341 0.00992 0.01023 0.01311 1.99650 0.67439 0.72911 0.67078 0.67623 0.48924 0.22343 0.34820 0.32599 0.00498 0.00747 0.00614 0.00792 0.00673 1.99656 0.67448 0.72600 0.68207 0.66915 0.47751 0.29498 0.30743 0.28439 0.00685 0.00696 0.00612 0.00767 0.00575 1.99653 0.67928 0.71971 0.66136 0.67582 0.50121 0.28845 0.29122 0.28354 0.00704 0.00806 0.00581 0.00874 0.00602 0.53079 0.33042 0.00237 0.00396 0.00583 1.99652 0.67939 0.72931 0.65717 0.66973 0.50446 0.20813 0.32210 0.33752 0.00527 0.00813 0.00594 0.00839 0.00797 0.52848 0.31886 0.00690 0.00241 0.00315 1.99650 0.67491 0.72341 0.66428 0.68069 0.49172 0.24013 0.33679 0.29408 0.00670 0.00794 0.00550 0.00596 0.00839 0.53297 0.32330 0.00665 0.00230 0.00309 0.53278 0.32100 0.00246 0.00394 0.00561 0.53248 0.32754 0.00413 0.00496 0.00302 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 C C C C C H C H C C H H H N B C H H H C H H H H H C N H C C C C H C H C H H H -0.220240 0.042274 0.161290 0.117399 -0.252962 0.132647 -0.105179 0.124806 -0.178586 0.071197 0.150705 0.153071 0.161416 -0.521102 0.163897 -0.444800 0.100517 0.096943 0.093518 -0.466284 0.098860 0.099220 0.095617 0.224831 -0.046251 0.317867 -0.672233 0.292818 0.271027 -0.167120 -0.145928 -0.132784 0.126617 -0.140032 0.140195 -0.136995 0.131704 0.134201 0.127861 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 66 67 68 69 70 71 72 73 74 75 O O O O O V V V V V -0.341630 -0.331939 -0.327954 -0.302330 -0.262660 0.003648 0.043818 0.068243 0.076798 0.095944 1.532219 1.167843 1.116578 1.247179 1.461969 1.471159 1.396038 1.320128 1.438572 1.460817 7.880320573203D+02 -0.6711 5.5421 0.0963 5.5834 -95.5479 -104.0043 -122.3466 -10.0140 -3.7747 4.5931 11.7517 3.2953 -15.0470 -10.0140 -3.7747 4.5931 1222.5235 -13.9097 82.2762 439.4975 4.0898 69.8805 488.9274 -41.9359 28.1610 -32.9278 -15685.4853 -2453.4708 -674.2639 -323.9577 -1127.5693 -489.4338 -141.0208 -706.0939 -150.4082 -3128.4422 -3126.1890 -594.9279 201.0056 -210.4406 -49.0424 Gaussian 16 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 0 243.0062999999999 AuxInfo=1/0/N:16,20,36,32,34,9,7,30,31,10,5,1,4,29,26,2,3,15,14,27;24/E:(1,2)(4,5)(8,9);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4,19.2;/rA:39nC3C3C3C3C3HC3HC3C3HHHN2B4CHHHCHHHH0HC3NHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;;s15;s1s5;s26;s27;s27;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:-4.0354,-.0695,.0221;-2.6641,-.0308,-.0207;-2.0606,1.2621,.0016;-2.8245,2.4524,.0794;-4.233,2.3544,.101;-4.5394,-1.0311,.047;-2.1054,3.6727,.1102;-4.8327,3.2597,.1358;-.7312,3.6657,.0637;-.0522,2.4342,-.0193;-2.6495,4.6113,.1685;-.1639,4.5889,.0858;1.0315,2.3877,-.0658;-.7053,1.2922,-.047;-1.7466,-1.358,-.0255;-1.6022,-2.0374,1.4316;-2.5812,-2.423,1.7462;-.9074,-2.8855,1.4345;-1.2771,-1.3316,2.2053;-2.0352,-2.3473,-1.2672;-1.3552,-3.2066,-1.2925;-3.0527,-2.7515,-1.1709;-1.9851,-1.8467,-2.2411;-.448,-.1253,-.1875;-.4283,-1.0164,-.3123;-4.8381,1.1116,.063;-6.2228,1.019,.1364;-6.7004,1.839,.4758;-7.0462,.0256,-.4122;-8.3224,-.1583,.135;-6.6603,-.7535,-1.5103;-9.1894,-1.1026,-.4008;-8.6256,.4399,.9898;-7.5275,-1.7126,-2.0228;-5.6895,-.6024,-1.9693;-8.7953,-1.8943,-1.4772;-10.1752,-1.2281,.0363;-7.2094,-2.3116,-2.8706;-9.4685,-2.6399,-1.8867; Quinoline_Me2-TS1 DZ 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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 15 16 16 16 20 20 20 24 26 27 27 29 29 30 30 31 31 32 32 34 34 36 2 6 26 3 15 4 14 5 7 8 26 9 11 10 12 13 14 24 16 20 25 17 18 19 21 22 23 25 27 28 29 30 31 32 33 34 35 36 37 36 38 39 1.3725 1.0859 1.4286 1.427 1.6135 1.4164 1.3565 1.4121 1.4167 1.0866 1.3828 1.375 1.0864 1.4088 1.0838 1.0857 1.3158 1.4475 1.6142 1.6136 1.3917 1.0982 1.0964 1.0967 1.0961 1.0991 1.0962 0.9001 1.3897 1.0078 1.4021 1.4007 1.4006 1.3894 1.0865 1.391 1.0844 1.3931 1.0857 1.3921 1.0857 1.0848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 15 1 1 5 26 26 28 27 27 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 25 26 26 26 27 27 27 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 6 26 26 3 15 15 4 14 14 5 7 7 8 26 26 9 11 11 10 12 12 13 14 14 10 16 20 25 20 25 25 17 18 19 18 19 19 21 22 23 22 23 23 24 5 27 27 28 29 29 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 119.3031 122.611 118.0733 116.5931 123.0267 120.3183 122.2869 116.237 121.4746 118.7112 116.8282 124.4535 119.5518 119.9015 120.5429 120.1422 119.4129 120.4447 119.2187 121.2074 119.5734 121.4039 121.3768 117.2191 120.9583 113.2281 113.8836 109.7199 116.9073 101.8048 99.2855 109.0697 112.6253 113.1121 107.0092 106.7462 107.9422 112.7948 108.8859 113.2983 106.7366 108.0077 106.7466 101.1677 119.8605 120.4179 119.6339 115.8362 127.7086 115.4648 118.3739 122.6199 118.968 120.4725 119.2945 120.2309 120.0424 120.0736 119.8805 120.5087 119.3333 120.153 120.8875 119.0458 120.0585 119.0989 120.4483 120.4525 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 26 26 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 13 2 2 2 20 20 20 25 25 25 2 2 2 16 16 16 25 25 25 2 16 20 1 1 5 5 26 26 28 28 27 27 31 31 27 27 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 2 2 2 2 26 26 26 26 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 5 5 5 5 7 7 7 7 26 26 26 26 9 9 9 9 10 10 10 10 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 3 15 3 15 5 27 5 27 4 14 4 14 16 20 25 16 20 25 5 7 5 7 10 10 8 26 8 26 9 11 9 11 1 27 1 27 10 12 10 12 13 14 13 14 3 3 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 24 24 24 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 -177.5956 -0.4519 1.0911 178.2348 -1.9434 -178.5242 176.7587 0.1779 0.7116 -179.7166 -176.5143 3.0575 -77.5851 59.1862 169.4398 99.456 -123.7727 -13.5191 -1.6567 179.2679 178.7936 -0.2818 -179.3726 0.203 -178.4993 0.7907 0.5001 179.7901 0.0639 179.9297 -178.9527 0.9131 0.9265 177.5342 -179.7906 -3.1828 0.2214 179.9786 -179.643 0.1142 179.5181 -0.3156 -0.2432 179.9232 0.1021 -179.7383 66.3919 -174.9624 -52.2283 -68.9968 49.6489 172.383 -175.9096 -57.2639 65.4702 175.9516 -65.7599 52.8531 -48.943 69.3455 -172.0416 59.444 177.7325 -63.6546 14.8578 -105.3363 134.4892 159.6979 -32.295 -16.8906 151.1165 158.2502 -24.0215 -33.7049 144.0234 178.0508 -2.4698 0.2377 179.7171 -179.1264 0.1873 -1.411 177.9027 0.9626 -179.8517 -178.5118 0.6738 1.4115 -179.6289 -177.9034 1.0562 -0.976 179.2261 179.845 0.0471 -0.2107 179.5872 -179.1598 0.6381 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.02029 0.00061 0.00182 0.00191 0.00222 0.00292 0.01216 0.01342 0.01466 0.01559 0.01654 0.01739 0.01799 0.01818 0.01900 0.02029 0.02160 0.02221 0.02264 0.02333 0.02371 0.02468 0.02559 0.02579 0.02686 0.02788 0.02849 0.02987 0.02999 0.03236 0.03268 0.03582 0.03714 0.03928 0.03989 0.04110 0.04374 0.06666 0.07107 0.07799 0.10836 0.10992 0.11120 0.11140 0.11169 0.11682 0.11721 0.11808 0.12024 0.12074 0.12310 0.12408 0.12603 0.12923 0.13036 0.13117 0.13677 0.16153 0.17755 0.17970 0.18343 0.18459 0.19076 0.19374 0.19630 0.19942 0.20369 0.20650 0.21497 0.21787 0.22264 0.22464 0.23984 0.26171 0.27778 0.29861 0.30330 0.33435 0.33609 0.33753 0.33915 0.34261 0.34338 0.34705 0.36115 0.36227 0.36390 0.36451 0.36601 0.36650 0.36659 0.36887 0.37075 0.37461 0.38102 0.38213 0.39692 0.42035 0.43108 0.44038 0.44889 0.48240 0.48426 0.49083 0.49630 0.51125 0.51800 0.52822 0.54770 0.56078 0.61044 R18 R28 A44 R21 A31 1 -0.79720 0.40907 0.23587 -0.18585 0.10237 D51 A5 D55 D59 D50 Angle between quadratic step and forces= 83.58 degrees. 1 2 0.00017553 0.00000003 0.00000001 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 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 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 2.59360 2.05205 2.69975 2.69664 3.04906 2.67664 2.56351 2.66845 2.67726 2.05334 2.61316 2.59831 2.05305 2.66233 2.04806 2.05164 2.48652 2.73533 3.05035 3.04930 2.62991 2.07528 2.07193 2.07239 2.07133 2.07694 2.07155 1.70087 2.62616 1.90446 2.64957 2.64699 2.64668 2.62557 2.05326 2.62857 2.04918 2.63252 2.05163 2.63077 2.05164 2.05003 2.08223 2.13997 2.06077 2.03493 2.14722 2.09995 2.13431 2.02872 2.12013 2.07190 2.03904 2.17212 2.08657 2.09268 2.10387 2.09688 2.08415 2.10216 2.08076 2.11547 2.08695 2.11890 2.11842 2.04586 2.11112 1.97620 1.98764 1.91497 2.04042 1.77683 1.73286 1.90363 1.96568 1.97418 1.86766 1.86307 1.88395 1.96864 1.90042 1.97743 1.86290 1.88509 1.86308 1.76571 2.09196 2.10169 2.08801 2.02172 2.22894 2.01524 2.06601 2.14012 2.07638 2.10264 2.08208 2.09843 2.09513 2.09568 2.09231 2.10327 2.08276 2.09707 2.10988 2.07774 2.09542 2.07867 2.10222 2.10229 -3.09963 -0.00789 0.01904 3.11078 -0.03392 -3.11583 3.08502 0.00310 0.01242 -3.13665 -3.08076 0.05336 -1.35412 1.03299 2.95728 1.73583 -2.16024 -0.23595 -0.02891 3.12882 3.12054 -0.00492 -3.13064 0.00354 -3.11540 0.01380 0.00873 3.13793 0.00111 3.14037 -3.12331 0.01594 0.01617 3.09856 -3.13794 -0.05555 0.00386 3.14122 -3.13536 0.00199 3.13318 -0.00551 -0.00424 3.14025 0.00178 -3.13702 1.15876 -3.05367 -0.91156 -1.20422 0.86654 3.00865 -3.07020 -0.99944 1.14267 3.07093 -1.14773 0.92246 -0.85422 1.21031 -3.00269 1.03749 3.10202 -1.11098 0.25932 -1.83846 2.34728 2.78725 -0.56365 -0.29480 2.63748 2.76199 -0.41925 -0.58826 2.51368 3.10757 -0.04311 0.00415 3.13665 -3.12634 0.00327 -0.02463 3.10499 0.01680 -3.13900 -3.11562 0.01176 0.02464 -3.13512 -3.10500 0.01843 -0.01703 3.12808 3.13889 0.00082 -0.00368 3.13439 -3.12693 0.01114 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00022 -0.00019 -0.00034 -0.00026 -0.00022 -0.00037 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00006 -0.00011 -0.00011 -0.00011 0.00001 0.00001 0.00001 -0.00008 -0.00009 -0.00010 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 0.00036 0.00028 0.00031 -0.00005 0.00022 -0.00006 0.00021 -0.00013 -0.00014 0.00014 0.00014 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00045 -0.00001 0.00000 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00008 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00022 -0.00001 0.00002 -0.00001 0.00001 0.00003 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 -0.00003 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00022 -0.00019 -0.00034 -0.00026 -0.00022 -0.00037 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00006 -0.00011 -0.00011 -0.00011 0.00001 0.00001 0.00001 -0.00008 -0.00009 -0.00010 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 0.00036 0.00028 0.00031 -0.00005 0.00022 -0.00006 0.00021 -0.00013 -0.00014 0.00014 0.00014 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.59361 2.05205 2.69975 2.69666 3.04908 2.67665 2.56352 2.66845 2.67726 2.05334 2.61316 2.59830 2.05305 2.66233 2.04806 2.05164 2.48652 2.73577 3.05034 3.04930 2.63000 2.07528 2.07193 2.07239 2.07133 2.07694 2.07154 1.70085 2.62615 1.90446 2.64956 2.64699 2.64669 2.62557 2.05326 2.62857 2.04918 2.63252 2.05163 2.63077 2.05164 2.05003 2.08223 2.13997 2.06077 2.03494 2.14718 2.09999 2.13429 2.02874 2.12013 2.07191 2.03905 2.17210 2.08657 2.09268 2.10387 2.09687 2.08415 2.10216 2.08076 2.11547 2.08695 2.11889 2.11844 2.04586 2.11111 1.97623 1.98766 1.91498 2.04041 1.77691 1.73272 1.90362 1.96568 1.97418 1.86767 1.86307 1.88395 1.96865 1.90041 1.97744 1.86290 1.88509 1.86308 1.76549 2.09195 2.10170 2.08800 2.02173 2.22897 2.01525 2.06602 2.14012 2.07638 2.10264 2.08208 2.09842 2.09513 2.09568 2.09231 2.10327 2.08276 2.09707 2.10988 2.07774 2.09542 2.07867 2.10222 2.10229 -3.09962 -0.00792 0.01904 3.11075 -0.03391 -3.11583 3.08503 0.00310 0.01241 -3.13665 -3.08073 0.05339 -1.35434 1.03281 2.95694 1.73558 -2.16046 -0.23633 -0.02890 3.12882 3.12055 -0.00492 -3.13065 0.00354 -3.11541 0.01380 0.00872 3.13793 0.00111 3.14036 -3.12332 0.01593 0.01616 3.09855 -3.13794 -0.05555 0.00386 3.14122 -3.13536 0.00199 3.13318 -0.00551 -0.00424 3.14025 0.00178 -3.13703 1.15870 -3.05373 -0.91161 -1.20433 0.86643 3.00855 -3.07019 -0.99944 1.14268 3.07085 -1.14782 0.92236 -0.85425 1.21027 -3.00273 1.03747 3.10199 -1.11101 0.25967 -1.83818 2.34759 2.78720 -0.56343 -0.29486 2.63769 2.76186 -0.41939 -0.58812 2.51382 3.10757 -0.04310 0.00416 3.13666 -3.12635 0.00326 -0.02464 3.10498 0.01680 -3.13901 -3.11562 0.01176 0.02464 -3.13511 -3.10500 0.01844 -0.01704 3.12808 3.13888 0.00082 -0.00367 3.13439 -3.12693 0.01114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000003 0.000782 0.000176 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.196886e-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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 15 16 16 16 20 20 20 24 26 27 27 29 29 30 30 31 31 32 32 34 34 36 2 6 26 3 15 4 14 5 7 8 26 9 11 10 12 13 14 24 16 20 25 17 18 19 21 22 23 25 27 28 29 30 31 32 33 34 35 36 37 36 38 39 1.3725 1.0859 1.4286 1.427 1.6135 1.4164 1.3565 1.4121 1.4167 1.0866 1.3828 1.375 1.0864 1.4088 1.0838 1.0857 1.3158 1.4475 1.6142 1.6136 1.3917 1.0982 1.0964 1.0967 1.0961 1.0991 1.0962 0.9001 1.3897 1.0078 1.4021 1.4007 1.4006 1.3894 1.0865 1.391 1.0844 1.3931 1.0857 1.3921 1.0857 1.0848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 15 1 1 5 26 26 28 27 27 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 25 26 26 26 27 27 27 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 6 26 26 3 15 15 4 14 14 5 7 7 8 26 26 9 11 11 10 12 12 13 14 14 10 16 20 25 20 25 25 17 18 19 18 19 19 21 22 23 22 23 23 24 5 27 27 28 29 29 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 119.3031 122.611 118.0733 116.5931 123.0267 120.3183 122.2869 116.237 121.4746 118.7112 116.8282 124.4535 119.5518 119.9015 120.5429 120.1422 119.4129 120.4447 119.2187 121.2074 119.5734 121.4039 121.3768 117.2191 120.9583 113.2281 113.8836 109.7199 116.9073 101.8048 99.2855 109.0697 112.6253 113.1121 107.0092 106.7462 107.9422 112.7948 108.8859 113.2983 106.7366 108.0077 106.7466 101.1677 119.8605 120.4179 119.6339 115.8362 127.7086 115.4648 118.3739 122.6199 118.968 120.4725 119.2945 120.2309 120.0424 120.0736 119.8805 120.5087 119.3333 120.153 120.8875 119.0458 120.0585 119.0989 120.4483 120.4525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 26 26 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 13 2 2 2 20 20 20 25 25 25 2 2 2 16 16 16 25 25 25 2 16 20 1 1 5 5 26 26 28 28 27 27 31 31 27 27 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 2 2 2 2 26 26 26 26 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 5 5 5 5 7 7 7 7 26 26 26 26 9 9 9 9 10 10 10 10 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 3 15 3 15 5 27 5 27 4 14 4 14 16 20 25 16 20 25 5 7 5 7 10 10 8 26 8 26 9 11 9 11 1 27 1 27 10 12 10 12 13 14 13 14 3 3 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 24 24 24 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 -177.5956 -0.4519 1.0911 178.2348 -1.9434 -178.5242 176.7587 0.1779 0.7116 -179.7166 -176.5143 3.0575 -77.5851 59.1862 169.4398 99.456 -123.7727 -13.5191 -1.6567 179.2679 178.7936 -0.2818 -179.3726 0.203 -178.4993 0.7907 0.5001 179.7901 0.0639 179.9297 -178.9527 0.9131 0.9265 177.5342 -179.7906 -3.1828 0.2214 179.9786 -179.643 0.1142 179.5181 -0.3156 -0.2432 179.9232 0.1021 -179.7383 66.3919 -174.9624 -52.2283 -68.9968 49.6489 172.383 -175.9096 -57.2639 65.4702 175.9516 -65.7599 52.8531 -48.943 69.3455 -172.0416 59.444 177.7325 -63.6546 14.8578 -105.3363 134.4892 159.6979 -32.295 -16.8906 151.1165 158.2502 -24.0215 -33.7049 144.0234 178.0508 -2.4698 0.2377 179.7171 -179.1264 0.1873 -1.411 177.9027 0.9626 -179.8517 -178.5118 0.6738 1.4115 -179.6289 -177.9034 1.0562 -0.976 179.2261 179.845 0.0471 -0.2107 179.5872 -179.1598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.372475 0.000000 2.381907 1.426999 0.000000 2.798182 2.490357 1.416418 0.000000 2.433203 2.857419 2.433493 1.412082 0.000000 1.085900 2.126436 3.377142 3.882861 3.399690 0.000000 4.211546 3.747689 2.413447 1.416746 2.502944 5.296596 0.000000 3.425305 3.943950 3.419504 2.165210 1.086580 4.301742 2.758544 0.000000 4.987141 4.172232 2.747457 2.419513 3.739423 6.046686 1.374966 4.122174 0.000000 4.704927 3.591420 2.325510 2.774109 4.183292 5.669864 2.401365 4.853807 1.408843 0.000000 4.883867 4.645924 3.404610 2.167782 2.757838 5.951684 1.086425 2.567934 2.141188 3.394285 0.000000 6.057530 5.253959 3.830426 3.412218 4.642270 7.122540 2.146940 4.854586 1.083786 2.160228 2.487035 0.000000 5.631989 4.416883 3.291318 3.859255 5.267235 6.537245 3.394487 5.932165 2.181178 1.085679 4.306863 2.509499 0.000000 3.598448 2.363921 1.356549 2.419279 3.687084 4.484067 2.766190 4.576066 2.376252 1.315809 3.852595 3.343504 2.053503 0.000000 2.626969 1.613494 2.638989 3.961277 4.469828 2.812795 5.045290 5.556391 5.126074 4.153473 6.040257 6.154902 4.663625 2.847502 0.000000 3.432114 2.695049 3.625157 4.845654 5.289472 3.399485 5.882566 6.338359 5.929208 4.949998 6.848130 6.912875 5.362828 3.751926 1.614175 0.000000 3.259783 2.975173 4.110322 5.158177 5.315829 2.942673 6.329341 6.321106 6.582235 5.753676 7.209348 7.600452 6.283101 4.531812 2.229329 1.098190 0.000000 4.439494 3.654237 4.537209 5.831372 6.347748 4.307593 6.797038 7.406702 6.695485 5.580698 7.799989 7.631472 5.815250 4.437268 2.273629 1.096416 1.764254 0.000000 3.737367 2.927707 3.492532 4.607874 5.172206 3.923205 5.488061 6.164917 5.464227 4.542037 6.430386 6.386211 4.931557 3.504882 2.279900 1.096661 1.761450 1.773586 0.000000 3.294089 2.704699 3.825996 5.047087 5.367242 3.119355 6.175946 6.421284 6.295079 5.324638 7.131605 7.310491 5.767845 4.062449 1.613620 2.750781 3.063424 2.976726 3.696619 0.000000 4.330409 3.662834 4.705479 6.005391 6.414599 4.082399 7.060794 7.479714 7.032591 5.927625 8.057804 8.005544 6.204591 4.713041 2.275016 2.974636 3.369100 2.782110 3.969453 1.096101 0.000000 3.095498 2.979343 4.297503 5.356906 5.392679 2.579462 6.618888 6.404020 6.935058 6.100886 7.494506 7.987923 6.656852 4.808898 2.227065 3.063758 2.973202 3.377614 4.070407 1.099069 1.761597 0.000000 3.533279 2.947685 3.834089 4.956966 5.309152 3.524939 6.000568 6.311421 6.105019 5.195993 6.924788 7.081561 5.635782 4.037932 2.281380 3.697534 4.072667 3.968770 4.531881 1.096215 1.773707 1.761802 0.000000 3.593932 2.224399 2.135679 3.516114 4.534043 4.196998 4.154535 5.548733 3.809864 2.595306 5.235260 4.730646 2.918684 1.447472 1.797808 2.758617 3.683662 3.234385 2.805062 2.936356 3.396821 3.827358 3.089208 0.000000 3.744275 2.460794 2.820425 4.234113 5.099843 4.126788 4.997911 6.155105 4.706995 3.483356 6.069243 5.625681 3.712100 2.340275 1.391687 2.336985 3.294052 2.602775 2.675462 2.294613 2.572309 3.261187 2.614106 0.900061 0.000000 1.428648 2.457271 2.782266 2.419304 1.382827 2.163415 3.745615 2.149420 4.836376 4.966040 4.129084 5.825881 6.008157 4.138263 3.957780 4.718032 4.518849 5.771331 4.820765 4.646427 5.710895 4.431022 4.711690 4.567889 4.910786 0.000000 2.445962 3.713600 4.171457 3.688724 2.396642 2.654184 4.898571 2.636898 6.096554 6.332753 5.066963 7.032570 7.385085 5.527331 5.070769 5.689342 5.263097 6.721890 5.853735 5.553177 6.602319 5.096641 5.641180 5.895970 6.157973 1.389703 0.000000 3.309172 4.475943 4.699504 3.944176 2.548416 3.618164 4.960904 2.371173 6.256049 6.693183 4.918353 7.102123 7.770287 6.042680 5.917112 6.475434 6.061887 7.536515 6.515886 6.505903 7.560129 6.090195 6.572661 6.587169 6.936421 2.041479 1.007797 0.000000 3.043424 4.399852 5.153263 4.894309 3.687938 2.758865 6.163286 3.957224 7.304526 7.407565 6.379422 8.272724 8.423121 6.476483 5.490833 6.106692 5.530853 7.040533 6.478903 5.609901 6.603674 4.922993 5.697775 6.603707 6.700156 2.506136 1.402093 2.048560 0.000000 4.289425 5.661858 6.422276 6.086603 4.799843 3.883388 7.302680 4.884805 8.500293 8.668451 7.411660 9.439290 9.696330 7.756163 6.686277 7.097369 6.378587 8.006771 7.436395 6.803408 7.737647 6.016650 6.975524 7.881072 7.953208 3.709191 2.407184 2.595447 1.400728 0.000000 3.115400 4.325502 5.244518 5.245765 4.259871 2.645806 6.554671 4.706922 7.560432 7.486706 6.905428 8.561021 8.433077 6.464341 5.168553 5.990524 5.480050 6.805332 6.566500 4.897979 5.848803 4.137876 4.856560 6.382485 6.351507 3.045274 2.458575 3.266013 1.400565 2.413278 0.000000 5.273505 6.623623 7.521536 7.306261 6.063733 4.672077 8.558521 6.188605 9.720797 9.805283 8.703070 10.681294 10.805640 8.822744 7.456635 7.861065 7.072596 8.668232 8.333648 7.313144 8.160641 6.400877 7.472768 8.798439 8.761979 4.904214 3.686546 3.951774 2.422052 1.389391 2.783789 0.000000 4.718694 6.064802 6.689668 6.207447 4.873445 4.444080 7.330629 4.802800 8.578170 8.859986 7.334106 9.467407 9.907992 8.033244 7.182206 7.460547 6.730769 8.415853 7.656164 7.503044 8.447736 6.775803 7.730704 8.281217 8.426877 3.956648 2.614792 2.434751 2.152204 1.086541 3.396663 2.152007 0.000000 4.367617 5.521706 6.544782 6.624617 5.648452 3.698308 7.934164 6.053581 8.914585 8.780123 8.281831 9.918591 9.690171 7.712044 6.126475 6.866348 6.259091 7.560027 7.555826 5.580207 6.392344 4.672142 5.548295 7.483778 7.335479 4.422610 3.718382 4.420531 2.418070 2.775591 1.390980 2.401042 3.862042 0.000000 2.643078 3.643744 4.531013 4.662400 3.892356 2.360568 5.953755 4.481280 6.850925 6.693525 6.402713 7.855326 7.598470 5.668136 4.460493 5.507381 5.175112 6.298205 6.117978 4.109920 5.101559 3.494163 3.917228 5.556607 5.531529 2.791614 2.710653 3.600145 2.158607 3.399654 1.084380 3.867784 4.296954 2.147930 0.000000 5.313592 6.571546 7.583257 7.547706 6.430916 4.602304 8.846826 6.698338 9.915531 9.864254 9.099551 10.907616 10.811754 8.811803 7.216601 7.760253 7.020348 8.466360 8.390583 6.778501 7.557187 5.814326 6.853078 8.629595 8.493209 5.202559 4.208177 4.705314 2.807035 2.415835 2.420962 1.393070 3.400507 1.392145 3.399573 0.000000 6.248204 7.606141 8.488189 8.220823 6.938930 5.639301 9.441708 6.978037 10.636716 10.765305 9.526425 11.578718 11.776065 9.799948 8.429867 8.723407 7.875347 9.518102 9.159311 8.319348 9.136342 7.383019 8.523359 9.792094 9.755468 5.827467 4.547656 4.655580 3.400561 2.141734 3.869420 1.085676 2.468347 3.389016 4.953372 2.153776 0.000000 4.844459 5.829530 6.894284 7.115220 6.281803 4.157063 8.411207 6.762177 9.290095 9.048669 8.829244 10.295489 9.892592 7.953867 6.232658 7.072752 6.538172 7.653625 7.868815 5.417026 6.128832 4.512276 5.282566 7.595735 7.362463 5.093843 4.594410 5.355833 3.395993 3.861222 2.140074 3.388508 4.947676 1.085679 2.458394 2.151945 4.291906 0.000000 6.306255 7.522549 8.583017 8.598873 7.503637 5.533877 9.902129 7.770891 10.950124 10.858206 10.163785 11.946639 11.783157 9.779574 8.045811 8.558736 7.789769 9.186010 9.249677 7.464773 8.154705 6.456570 7.533633 9.517329 9.318781 6.270191 5.292946 5.770984 3.891858 3.399868 3.403908 2.156197 4.297727 2.155408 4.294039 1.084832 2.488170 2.485791 0.000000 0.6096494 0.1935654 0.1586629 1 -793.350449459 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 1.69D+02 5.84D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 1.30D+01 5.94D-01. 117 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 1.99D-01 5.54D-02. 117 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 1.71D-03 3.30D-03. 117 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 9.05D-06 2.06D-04. 117 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 3.77D-08 1.29D-05. 105 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 1.80D-10 1.01D-06. 22 vectors produced by pass 7 Test12= 2.14D-14 1.00D-09 XBig12= 7.64D-13 7.29D-08. 3 vectors produced by pass 8 Test12= 2.14D-14 1.00D-09 XBig12= 3.22D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 832 with 120 vectors. Isotropic polarizability for W= 0.000000 253.23 Bohr**3. 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242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|33 H 1S|2S|3PX|3PY|3PZ|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|35 H 1S|2S|3PX|3PY|3PZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ 1.99662 0.67473 0.76216 0.72819 0.57991 0.51356 0.24623 0.24043 0.44397 0.00281 0.00508 0.00268 0.00900 0.01487 1.99693 0.68193 0.77038 0.76856 0.50435 0.51051 0.17381 0.15445 0.36383 0.00251 0.00650 0.00450 0.01046 0.00903 1.99656 0.68291 0.70330 0.77835 0.58483 0.38911 0.05828 0.18614 0.40086 0.00385 0.00921 0.00618 0.02023 0.01889 1.99659 0.68254 0.76578 0.75410 0.56629 0.43375 0.15520 0.08470 0.40161 0.00303 0.00891 0.00456 0.01168 0.01387 1.99646 0.66777 0.73557 0.73485 0.62366 0.48731 0.26094 0.23274 0.48118 0.00291 0.00440 0.00365 0.00991 0.01161 0.52878 0.32616 0.00313 0.00659 0.00270 1.99653 0.68594 0.76885 0.74845 0.53193 0.48667 0.19222 0.25740 0.40171 0.00272 0.00620 0.00303 0.01057 0.01296 0.52908 0.33372 0.00344 0.00580 0.00315 1.99657 0.67623 0.75968 0.74386 0.57089 0.52307 0.18725 0.24926 0.43837 0.00285 0.00502 0.00299 0.00988 0.01265 1.99628 0.68866 0.75809 0.73379 0.55190 0.41906 0.22283 0.13042 0.37340 0.00355 0.00318 0.01039 0.02119 0.01604 0.53029 0.30707 0.00327 0.00627 0.00239 0.52960 0.30518 0.00339 0.00610 0.00265 0.53309 0.29401 0.00778 0.00129 0.00240 1.99760 0.78384 0.83466 0.90716 0.72087 0.91245 0.35165 0.44853 0.52705 0.00322 0.00723 0.00602 0.01274 0.00808 1.99677 0.51682 0.36779 0.54325 0.58969 0.31899 0.11331 0.14035 0.18873 0.01689 0.00659 0.01319 0.00899 0.01476 1.99661 0.64480 0.68211 0.69240 0.72705 0.62043 0.34702 0.33627 0.37465 0.00459 0.00282 0.00561 0.00290 0.00753 0.52078 0.36660 0.00568 0.00304 0.00339 0.52371 0.36748 0.00404 0.00492 0.00291 0.52378 0.37079 0.00272 0.00431 0.00489 1.99658 0.64350 0.68221 0.70386 0.71504 0.62961 0.35191 0.35043 0.36959 0.00782 0.00053 0.00443 0.00346 0.00732 0.52357 0.36572 0.00408 0.00507 0.00270 0.52048 0.36815 0.00593 0.00327 0.00295 0.52376 0.36876 0.00240 0.00359 0.00587 0.41550 0.33208 0.00161 0.02480 0.00118 0.55306 0.48301 0.00267 0.00612 0.00139 1.99652 0.68670 0.68560 0.78978 0.56147 0.37713 0.03800 0.10970 0.37679 0.00387 0.01390 0.00767 0.01899 0.01602 1.99703 0.74003 0.78176 0.82942 0.96234 0.86138 0.35395 0.45261 0.66237 0.00322 0.00667 0.00320 0.00842 0.00984 0.51226 0.17031 0.00549 0.01056 0.00856 1.99645 0.68438 0.71834 0.64238 0.68262 0.37834 0.14674 0.23226 0.18851 0.01227 0.01341 0.00992 0.01023 0.01311 1.99650 0.67439 0.72911 0.67078 0.67623 0.48924 0.22343 0.34820 0.32599 0.00498 0.00747 0.00614 0.00792 0.00673 1.99656 0.67448 0.72600 0.68207 0.66915 0.47751 0.29498 0.30743 0.28439 0.00685 0.00696 0.00612 0.00767 0.00575 1.99653 0.67928 0.71971 0.66136 0.67582 0.50121 0.28845 0.29122 0.28354 0.00704 0.00806 0.00581 0.00874 0.00602 0.53079 0.33042 0.00237 0.00396 0.00583 1.99652 0.67939 0.72931 0.65717 0.66973 0.50446 0.20813 0.32210 0.33752 0.00527 0.00813 0.00594 0.00839 0.00797 0.52848 0.31886 0.00690 0.00241 0.00315 1.99650 0.67491 0.72341 0.66428 0.68069 0.49172 0.24013 0.33679 0.29408 0.00670 0.00794 0.00550 0.00596 0.00839 0.53297 0.32330 0.00665 0.00230 0.00309 0.53278 0.32100 0.00246 0.00394 0.00561 0.53248 0.32754 0.00413 0.00496 0.00302 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 C C C C C H C H C C H H H N B C H H H C H H H H H C N H C C C C H C H C H H H -0.220240 0.042274 0.161290 0.117399 -0.252962 0.132647 -0.105179 0.124806 -0.178586 0.071197 0.150705 0.153071 0.161416 -0.521102 0.163897 -0.444800 0.100517 0.096943 0.093517 -0.466284 0.098860 0.099220 0.095617 0.224831 -0.046251 0.317867 -0.672233 0.292818 0.271027 -0.167120 -0.145928 -0.132784 0.126617 -0.140031 0.140195 -0.136995 0.131704 0.134201 0.127861 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 10 14 15 16 20 26 27 29 30 31 32 34 36 C C C C C C C C N B C C C N C C C C C C -0.087593 0.042274 0.161290 0.117399 -0.128156 0.045526 -0.025515 0.232613 -0.296271 0.117646 -0.153823 -0.172587 0.317867 -0.379415 0.271027 -0.040504 -0.005733 -0.001081 -0.005831 -0.009135 0.00000 347.622 69.887 276.749 1.082 35.322 135.329 308.345 46.072 262.061 -10.237 32.301 147.634 -732.1990 -6.5108 -1.8453 -0.0008 -0.0005 0.0007 6.3985 23.2725 29.6748 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -732.1990 23.1724 29.5311 40.8260 64.5795 102.2895 132.1588 161.6661 188.6686 202.6158 211.3466 220.9229 239.8342 260.4543 283.7902 314.8257 330.5169 343.2388 400.7949 427.0928 451.8764 472.8176 494.1928 514.2065 548.8373 555.1447 579.1803 608.6629 634.1892 649.7049 662.5186 677.1539 689.7925 723.2031 775.2470 788.6644 804.0847 812.6705 822.4527 828.8599 853.9095 865.1921 873.6699 889.1093 892.8995 925.9132 949.9319 965.3134 971.7125 977.0445 997.2680 1016.8962 1018.3687 1020.8687 1024.1093 1068.9005 1073.2075 1092.4306 1109.2915 1132.5441 1134.2450 1173.7196 1192.4921 1200.4633 1211.4618 1226.0702 1266.4787 1287.1884 1293.1705 1318.3680 1346.9012 1349.0148 1352.2517 1377.4703 1391.6288 1426.3581 1443.2155 1484.6157 1484.8878 1489.7867 1491.3852 1496.6457 1502.8627 1520.5598 1544.0720 1560.0995 1586.7470 1666.7917 1675.1825 1680.3428 1688.5873 1702.2038 1743.0901 2322.7478 3032.8899 3034.7570 3104.5422 3108.5663 3118.3998 3123.1809 3205.5596 3207.1780 3214.7959 3215.4315 3218.3756 3223.7479 3224.2369 3237.6779 3245.8942 3251.0211 3680.1597 1.1357 4.0402 3.2082 4.1418 3.6273 3.5948 4.9661 3.5205 3.7773 1.0375 1.4555 2.0450 2.3962 3.8280 4.0629 3.5109 2.0859 1.9076 3.1663 3.1062 3.7553 4.4982 3.2660 3.2010 4.5474 5.5074 4.1394 3.7990 6.1831 4.2032 4.1257 1.1712 3.6274 2.2149 1.7198 2.6645 2.0262 2.6406 2.2583 1.5014 2.5274 1.4695 2.0637 1.5545 2.1976 1.4470 1.3805 1.7470 1.4038 3.7410 1.3299 1.2792 1.3434 5.4242 3.3647 1.5935 2.0505 2.4926 1.8598 1.6844 2.2441 1.3623 1.1064 1.1158 1.4949 1.1327 2.0550 1.6263 2.1145 2.4421 1.3368 1.7310 1.9345 2.0753 1.9146 2.5500 5.3299 2.1046 1.2766 2.1881 1.0531 1.0828 1.0953 2.7059 2.9720 2.6231 2.7759 6.3137 5.8980 5.1486 6.2988 6.1200 1.0775 1.0358 1.0376 1.0370 1.0977 1.0987 1.1018 1.1017 1.0875 1.0917 1.0880 1.0901 1.0906 1.0934 1.0917 1.0963 1.0958 1.0973 1.0766 0.3587 0.0013 0.0016 0.0041 0.0089 0.0222 0.0511 0.0542 0.0792 0.0251 0.0383 0.0588 0.0812 0.1530 0.1928 0.2050 0.1343 0.1324 0.2997 0.3338 0.4518 0.5925 0.4700 0.4987 0.8070 1.0000 0.8181 0.8292 1.4652 1.0454 1.0669 0.3164 1.0169 0.6825 0.6090 0.9765 0.7719 1.0275 0.9000 0.6077 1.0858 0.6481 0.9281 0.7240 1.0323 0.7309 0.7340 0.9591 0.7810 2.1041 0.7793 0.7794 0.8209 3.3306 2.0792 1.0727 1.3915 1.7527 1.3484 1.2729 1.7010 1.1058 0.9270 0.9474 1.2926 1.0033 1.9420 1.5876 2.0834 2.5008 1.4288 1.8560 2.0842 2.3201 2.1846 3.0567 6.5408 2.7330 1.6584 2.8613 1.3800 1.4291 1.4576 3.6861 4.1747 3.7616 4.1178 10.3347 9.7517 8.5652 10.5816 10.4479 1.9288 3.2927 5.6235 5.6269 6.2337 6.2554 6.3129 6.3318 6.5838 6.6164 6.6248 6.6402 6.6555 6.6953 6.6864 6.7706 6.8023 6.8328 8.5910 2415.6570 0.8024 0.5324 0.5990 0.2074 1.1339 3.7404 0.4940 0.2480 0.1031 0.2984 11.4435 10.7690 7.7148 4.0094 11.4594 61.4776 138.4902 38.8208 0.4068 3.0283 4.5975 13.5178 16.5744 0.3207 4.8248 13.5437 2.3700 5.2607 2.2301 33.7294 1.6712 32.0749 28.6876 51.5851 6.5577 4.7061 27.1224 0.9075 2.5040 24.3547 27.4154 19.2368 1.3643 5.1115 17.2557 8.3418 52.2434 0.7648 61.1844 0.7845 1.1301 1.1904 0.2335 33.6357 27.4851 8.4660 26.4608 28.4517 11.1082 3.9324 27.5556 2.0821 19.4701 10.3383 6.2078 0.7934 3.7344 40.2200 150.8575 27.4099 112.0496 88.8947 3.2715 59.8949 22.4496 69.5727 215.4417 65.9373 113.9359 1.6837 10.9428 7.4218 7.4168 67.6552 188.5860 208.2709 69.3172 43.8617 587.2581 86.3517 13.8553 113.0656 1921.8776 31.2763 26.0301 30.3512 53.9259 49.3591 67.0352 11.5825 16.4466 1.7272 6.3216 11.6275 25.7934 12.3719 35.5511 4.2077 16.7408 40.5443 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 0.02 -0.02 0.00 0.02 0.00 0.00 0.02 -0.04 0.00 0.01 -0.04 -0.01 -0.02 -0.03 -0.01 0.08 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.02 0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.06 0.89 0.10 -0.21 0.34 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.08 0.01 -0.02 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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 6 6 6 6 6 1 6 1 6 6 1 1 1 7 5 6 1 1 1 6 1 1 1 1 1 6 7 1 6 6 6 6 1 6 1 6 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 12.00000 1.00783 1.00783 1.00783 14.00307 11.00931 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 1.00783 1.00783 262.16413 0.92397 -0.37022 -0.09605 0.35933 0.92627 -0.11365 0.13104 0.0705 0.98887 asymmetric 1 0.02926 0.00929 0.00761 0.60965 0.19357 0.15866 842577.1 33.34 42.49 58.74 92.92 147.17 190.15 232.60 271.45 291.52 304.08 317.86 345.07 374.74 408.31 452.96 475.54 493.84 576.65 614.49 650.15 680.28 711.03 739.83 789.65 798.73 833.31 875.73 912.46 934.78 953.22 974.27 992.46 1040.53 1115.41 1134.71 1156.90 1169.25 1183.33 1192.54 1228.59 1244.82 1257.02 1279.23 1284.68 1332.18 1366.74 1388.87 1398.08 1405.75 1434.85 1463.09 1465.21 1468.80 1473.46 1537.91 1544.11 1571.76 1596.02 1629.48 1631.93 1688.72 1715.73 1727.20 1743.02 1764.04 1822.18 1851.98 1860.58 1896.84 1937.89 1940.93 1945.59 1981.87 2002.24 2052.21 2076.47 2136.03 2136.42 2143.47 2145.77 2153.34 2162.28 2187.75 2221.58 2244.64 2282.98 2398.14 2410.21 2417.64 2429.50 2449.09 2507.92 3341.92 4363.65 4366.34 4466.74 4472.53 4486.68 4493.56 4612.09 4614.41 4625.37 4626.29 4630.52 4638.25 4638.96 4658.30 4670.12 4677.49 5294.93 0.320921 0.338526 0.339470 0.274356 -793.029529 -793.011924 -793.010979 -793.076093 212.428 70.236 137.043 0.000 0.000 0.000 0.889 2.981 42.591 0.889 2.981 34.106 210.651 64.274 60.346 1 0.593 1.985 6.342 2 0.593 1.984 5.861 3 0.594 1.981 5.219 4 0.597 1.971 4.312 5 0.604 1.947 3.410 6 0.612 1.921 2.914 7 0.622 1.889 2.530 8 0.633 1.855 2.241 9 0.639 1.836 2.109 10 0.643 1.824 2.032 11 0.648 1.809 1.952 12 0.657 1.779 1.804 13 0.669 1.745 1.659 14 0.682 1.704 1.511 15 0.702 1.645 1.337 16 0.713 1.615 1.258 17 0.722 1.589 1.197 18 0.767 1.468 0.960 19 0.789 1.411 0.868 20 0.811 1.357 0.790 21 0.830 1.310 0.730 22 0.850 1.263 0.673 23 0.869 1.219 0.624 24 0.904 1.142 0.547 25 0.911 1.128 0.534 26 0.936 1.076 0.487 27 0.968 1.013 0.435 0.261835e+22 21.418028 49.316833 0.247422e+07 6.393438 14.721436 0.100000e+01 0.000000 0.000000 0.166845e+09 8.222314 18.932577 0.634273e+07 6.802276 15.662820 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6711 5.5421 0.0963 5.5834 -95.5479 -104.0043 -122.3466 -10.0140 -3.7747 4.5931 11.7517 3.2953 -15.0470 -10.0140 -3.7747 4.5931 1222.5235 -13.9097 82.2762 439.4975 4.0898 69.8805 488.9274 -41.9359 28.1610 -32.9278 -15685.4847 -2453.4708 -674.2639 -323.9574 -1127.5691 -489.4339 -141.0208 -706.0939 -150.4081 -3128.4419 -3126.1889 -594.9279 201.0057 -210.4406 -49.0424 Gaussian 16 05-May-2021 Gaussian 16 30-May-2019 EM64W-G16RevC.01 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 0 243.0062999999999 AuxInfo=1/0/N:16,20,36,32,34,9,7,30,31,10,5,1,4,29,26,2,3,15,14,27;24/E:(1,2)(4,5)(8,9);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4,19.2;/rA:39nC3C3C3C3C3HC3HC3C3HHHN2B4CHHHCHHHH0HC3NHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;;s15;s1s5;s26;s27;s27;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:-4.0354,-.0695,.0221;-2.6641,-.0308,-.0207;-2.0606,1.2621,.0016;-2.8245,2.4524,.0794;-4.233,2.3544,.101;-4.5394,-1.0311,.047;-2.1054,3.6727,.1102;-4.8327,3.2597,.1358;-.7312,3.6657,.0637;-.0522,2.4342,-.0193;-2.6495,4.6113,.1685;-.1639,4.5889,.0858;1.0315,2.3877,-.0658;-.7053,1.2922,-.047;-1.7466,-1.358,-.0255;-1.6022,-2.0374,1.4316;-2.5812,-2.423,1.7462;-.9074,-2.8855,1.4345;-1.2771,-1.3316,2.2053;-2.0352,-2.3473,-1.2672;-1.3552,-3.2066,-1.2925;-3.0527,-2.7515,-1.1709;-1.9851,-1.8467,-2.2411;-.448,-.1253,-.1875;-.4283,-1.0164,-.3123;-4.8381,1.1116,.063;-6.2228,1.019,.1364;-6.7004,1.839,.4758;-7.0462,.0256,-.4122;-8.3224,-.1583,.135;-6.6603,-.7535,-1.5103;-9.1894,-1.1026,-.4008;-8.6256,.4399,.9898;-7.5275,-1.7126,-2.0228;-5.6895,-.6024,-1.9693;-8.7953,-1.8943,-1.4772;-10.1752,-1.2281,.0363;-7.2094,-2.3116,-2.8706;-9.4685,-2.6399,-1.8867; NProcShared=5 Mem=8GB OldChk=Quinoline_Me2-TS1_DZ.chk Chk=Quinoline_Me2-TS1.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=3,11=1,18=20,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-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 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Quinoline_Me2-TS1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Quinoline_Me2-TS1.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 4 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02046 0.00067 0.00184 0.00191 0.00223 0.00259 0.01206 0.01342 0.01466 0.01560 0.01656 0.01740 0.01799 0.01818 0.01900 0.02029 0.02160 0.02224 0.02266 0.02333 0.02371 0.02468 0.02560 0.02579 0.02685 0.02788 0.02849 0.02987 0.02999 0.03235 0.03269 0.03584 0.03714 0.03928 0.03990 0.04110 0.04373 0.06666 0.07107 0.07799 0.10836 0.10992 0.11119 0.11140 0.11169 0.11682 0.11720 0.11808 0.12024 0.12073 0.12310 0.12407 0.12603 0.12918 0.13027 0.13117 0.13677 0.16152 0.17753 0.17968 0.18342 0.18459 0.19074 0.19374 0.19630 0.19942 0.20369 0.20650 0.21496 0.21784 0.22264 0.22464 0.23983 0.26169 0.27777 0.29862 0.30329 0.33435 0.33609 0.33753 0.33915 0.34261 0.34338 0.34698 0.36114 0.36227 0.36391 0.36450 0.36600 0.36645 0.36659 0.36887 0.37074 0.37461 0.38100 0.38207 0.39687 0.42035 0.43108 0.44037 0.44884 0.48237 0.48426 0.49083 0.49629 0.51116 0.51792 0.52819 0.54743 0.56077 0.61012 1.089268051e-10 0.00000000e+00 Linear search 1 2 0.00009604 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 2.58880 2.05034 2.69559 2.69433 3.04815 2.67185 2.55949 2.66763 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0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00009 0.00009 0.00009 0.00000 0.00020 -0.00002 0.00018 -0.00008 -0.00008 0.00012 0.00011 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 2.58880 2.05034 2.69559 2.69434 3.04815 2.67185 2.55949 2.66762 2.67290 2.05105 2.60616 2.59426 2.05086 2.65828 2.04580 2.04976 2.48202 2.71579 3.04789 3.04674 2.62103 2.07431 2.07087 2.07138 2.07033 2.07555 2.07063 1.71542 2.62995 1.90281 2.64978 2.64346 2.64132 2.62139 2.05077 2.62541 2.04666 2.62926 2.04926 2.62661 2.04929 2.04763 2.08398 2.14013 2.05884 2.03435 2.14913 2.09875 2.13428 2.02916 2.11972 2.07204 2.03948 2.17153 2.08674 2.09140 2.10501 2.09668 2.08479 2.10171 2.08061 2.11589 2.08668 2.11882 2.11839 2.04597 2.11147 1.97423 1.98631 1.91943 2.03638 1.77720 1.73759 1.90445 1.96466 1.97518 1.86741 1.86291 1.88353 1.96689 1.90248 1.97708 1.86313 1.88433 1.86381 1.76747 2.09373 2.09512 2.09270 2.02131 2.21741 2.01383 2.06688 2.13993 2.07591 2.10301 2.08265 2.09749 2.09578 2.09702 2.09033 2.10329 2.08309 2.09670 2.10982 2.07813 2.09513 2.07824 2.10243 2.10251 -3.10191 -0.00736 0.01535 3.10991 -0.02554 -3.10556 3.09205 0.01204 0.01129 -3.13805 -3.08471 0.04913 -1.33105 1.04623 2.97828 1.76184 -2.14407 -0.21202 -0.02759 3.13060 3.12215 -0.00285 -3.13170 0.00221 -3.11628 0.01714 0.00737 3.14079 0.00006 3.13972 -3.12389 0.01577 0.00819 3.08830 3.14152 -0.06156 0.00323 3.14138 -3.13641 0.00174 3.13480 -0.00403 -0.00341 3.14094 0.00129 -3.13765 1.16234 -3.05050 -0.90896 -1.19178 0.87857 3.02011 -3.06206 -0.99171 1.14983 3.07120 -1.14689 0.92539 -0.86316 1.20193 -3.00897 1.03037 3.09547 -1.11544 0.23184 -1.86587 2.32248 2.77412 -0.64489 -0.30593 2.55824 2.80343 -0.37097 -0.61457 2.49423 3.11134 -0.03902 0.00132 3.13415 -3.12931 0.00055 -0.02068 3.10918 0.01747 -3.13924 -3.11529 0.01119 0.02169 -3.13602 -3.10822 0.01726 -0.01663 3.12800 3.14019 0.00163 -0.00293 3.13563 -3.12825 0.01031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000401 0.000096 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.952053e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 15 16 16 16 20 20 20 24 26 27 27 29 29 30 30 31 31 32 32 34 34 36 2 6 26 3 15 4 14 5 7 8 26 9 11 10 12 13 14 24 16 20 25 17 18 19 21 22 23 25 27 28 29 30 31 32 33 34 35 36 37 36 38 39 1.3699 1.085 1.4264 1.4258 1.613 1.4139 1.3544 1.4116 1.4144 1.0854 1.3791 1.3728 1.0853 1.4067 1.0826 1.0847 1.3134 1.4371 1.6129 1.6123 1.387 1.0977 1.0959 1.0961 1.0956 1.0983 1.0957 0.9078 1.3917 1.0069 1.4022 1.3989 1.3977 1.3872 1.0852 1.3893 1.083 1.3913 1.0844 1.3899 1.0844 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 15 1 1 5 26 26 28 27 27 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 25 26 26 26 27 27 27 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 6 26 26 3 15 15 4 14 14 5 7 7 8 26 26 9 11 11 10 12 12 13 14 14 10 16 20 25 20 25 25 17 18 19 18 19 19 21 22 23 22 23 23 24 5 27 27 28 29 29 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 119.4028 122.6202 117.9629 116.5594 123.1365 120.2492 122.2854 116.2622 121.4508 118.7189 116.8538 124.4198 119.5616 119.8283 120.6085 120.1311 119.4494 120.4194 119.2103 121.2316 119.5579 121.3996 121.3749 117.2254 120.9786 113.1147 113.8067 109.9757 116.6755 101.8258 99.5577 109.1168 112.5667 113.1699 106.9945 106.7367 107.9183 112.6948 109.0043 113.2782 106.7496 107.9638 106.7882 101.2692 119.9618 120.0407 119.9034 115.8121 127.0471 115.3831 118.4233 122.6094 118.9412 120.4935 119.327 120.1775 120.0792 120.1498 119.7676 120.5098 119.3525 120.132 120.8836 119.0681 120.0419 119.0743 120.4604 120.465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 26 26 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 13 2 2 2 20 20 20 25 25 25 2 2 2 16 16 16 25 25 25 2 16 20 1 1 5 5 26 26 28 28 27 27 31 31 27 27 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 2 2 2 2 26 26 26 26 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 5 5 5 5 7 7 7 7 26 26 26 26 9 9 9 9 10 10 10 10 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 3 15 3 15 5 27 5 27 4 14 4 14 16 20 25 16 20 25 5 7 5 7 10 10 8 26 8 26 9 11 9 11 1 27 1 27 10 12 10 12 13 14 13 14 3 3 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 24 24 24 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 -177.7253 -0.4201 0.8799 178.1851 -1.4628 -177.934 177.1615 0.6902 0.6458 -179.7988 -176.742 2.8134 -76.2581 59.9483 170.6479 100.9515 -122.8421 -12.1425 -1.5802 179.3698 178.8872 -0.1628 -179.4327 0.1267 -178.549 0.9827 0.4235 179.9553 0.0032 179.893 -178.9869 0.9029 0.4683 176.9444 179.995 -3.5289 0.1852 179.9883 -179.7035 0.0996 179.611 -0.2308 -0.1954 179.9627 0.0737 -179.7745 66.5968 -174.7811 -52.0797 -68.2823 50.3399 173.0412 -175.4424 -56.8202 65.8811 175.9687 -65.7099 53.023 -49.4554 68.866 -172.4011 59.0365 177.3579 -63.9092 13.2783 -106.9117 133.0629 158.9455 -36.9607 -17.5278 146.566 160.6289 -21.2501 -35.2189 142.9022 178.2664 -2.2361 0.075 179.5725 -179.296 0.0321 -1.1843 178.1438 1.001 -179.865 -178.4922 0.6417 1.2426 -179.6807 -178.0881 0.9886 -0.9526 179.221 179.9202 0.0938 -0.1679 179.6584 -179.2357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 5 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 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 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 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 7 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 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. 39 39 39 1.00e+00 60 F 0.000000 1.372475 0.000000 2.381907 1.426999 0.000000 2.798182 2.490357 1.416418 0.000000 2.433203 2.857419 2.433493 1.412082 0.000000 1.085900 2.126436 3.377142 3.882861 3.399690 0.000000 4.211546 3.747689 2.413447 1.416746 2.502944 5.296596 0.000000 3.425305 3.943950 3.419504 2.165210 1.086580 4.301742 2.758544 0.000000 4.987141 4.172232 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263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 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0.27019 0.48685 0.08115 0.01350 0.00798 0.00959 0.00602 0.27005 0.48858 0.07768 -0.00345 0.00565 0.00833 0.00976 1.10427 0.88496 0.20884 0.21594 0.21945 0.72682 0.49431 0.50823 0.51775 0.50837 0.35527 0.35906 0.35760 0.13251 0.00652 0.01781 -0.03052 0.01095 0.00108 0.00647 0.00477 0.00998 0.27022 0.48605 0.07565 0.00348 0.00796 0.00989 0.00567 0.26830 0.48834 0.07177 -0.00297 0.01133 0.00662 0.00599 0.27020 0.48751 0.07459 0.00405 0.00514 0.00708 0.01140 0.19751 0.40962 0.12645 -0.04648 0.00334 0.04597 0.00223 0.26449 0.57866 0.14594 0.05828 0.00478 0.01201 0.00259 1.10452 0.88474 0.20738 0.24881 0.16835 0.76160 0.49145 0.55450 0.43439 0.36268 0.04786 0.13449 0.34349 0.18666 -0.02584 0.10207 0.02321 0.00567 0.02149 0.01330 0.03213 0.02781 1.09516 0.89604 0.24064 0.26319 0.30979 0.82715 0.56503 0.60319 0.68493 0.67459 0.29950 0.41526 0.58171 -0.24006 -0.07756 -0.08519 -0.03344 0.00282 0.00591 0.00289 0.00760 0.00872 0.27127 0.39812 -0.01526 -0.00646 0.00957 0.01735 0.01526 1.10449 0.88480 0.22222 0.19325 0.21111 0.75828 0.51414 0.47321 0.49784 0.37572 0.16388 0.21166 0.18283 0.39820 -0.20231 0.08387 -0.02628 0.02142 0.02324 0.01574 0.01691 0.02099 1.10435 0.88473 0.22806 0.20511 0.21023 0.74988 0.51666 0.48640 0.49265 0.46625 0.19180 0.31920 0.29654 0.18924 -0.01092 0.00229 0.12557 0.00906 0.01216 0.00945 0.01311 0.01127 1.10434 0.88472 0.22645 0.20934 0.20825 0.74887 0.51480 0.49338 0.48760 0.45822 0.29668 0.27871 0.25451 -0.46403 0.09740 -0.15493 -0.02800 0.01214 0.01158 0.01024 0.01252 0.00896 1.10442 0.88470 0.22374 0.20179 0.21166 0.75654 0.51140 0.47964 0.49403 0.44816 0.26923 0.26098 0.24642 0.15085 0.07514 -0.03351 0.00289 0.01251 0.01372 0.00993 0.01428 0.00939 0.27166 0.49254 0.03948 -0.03674 0.00529 0.00796 0.01167 1.10443 0.88470 0.22902 0.19987 0.20809 0.75631 0.51893 0.47627 0.48842 0.45296 0.19121 0.28640 0.30279 -0.05137 -0.05258 0.02090 0.07913 0.00949 0.01387 0.00891 0.01409 0.01353 0.27214 0.47830 0.02294 -0.03341 0.01354 0.00542 0.00632 1.10437 0.88475 0.22621 0.20234 0.21273 0.75104 0.51478 0.48200 0.49729 0.45180 0.21656 0.30844 0.25178 0.18580 0.00150 0.04044 -0.00659 0.01150 0.01443 0.00872 0.00960 0.01354 0.27249 0.49397 0.02532 -0.04060 0.01296 0.00516 0.00634 0.27246 0.49352 0.02488 -0.05109 0.00531 0.00778 0.01134 0.27235 0.49395 0.03086 -0.02877 0.00832 0.00978 0.00662 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 C C C C C H C H C C H H H N B C H H H C H H H H H C N H C C C C H C H C H H H -0.245075 0.320304 -0.739940 0.176716 -0.499351 0.251647 0.337745 0.203883 -0.544479 -0.081229 0.243377 0.250716 0.247534 0.210651 0.026046 -0.621835 0.164161 0.124718 0.143405 -0.620437 0.141080 0.150618 0.140025 0.261355 -0.066752 -0.130808 -0.047856 0.310152 -0.145204 -0.513090 0.328271 -0.347907 0.208133 -0.155347 0.234755 -0.383040 0.224360 0.235807 0.206893 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 66 67 68 69 70 71 72 73 74 75 O O O O O V V V V V -0.348751 -0.340621 -0.336930 -0.310720 -0.272721 -0.008256 0.029170 0.036560 0.042586 0.046066 1.531192 1.172964 1.116034 1.253665 1.468563 1.428025 1.231335 0.186696 0.154545 0.346577 7.900446002119D+02 -0.3206 5.7302 0.0307 5.7392 -100.5070 -107.0322 -125.5682 -10.4415 -4.4664 4.6274 10.5288 4.0036 -14.5324 -10.4415 -4.4664 4.6274 1276.6431 -8.1315 83.0602 454.0624 3.5600 77.2797 501.2428 -41.8577 28.0754 -34.7687 -16266.8811 -2497.0446 -721.6433 -300.1706 -1205.7370 -513.1479 -139.1027 -715.5442 -136.7361 -3228.5560 -3205.0797 -616.8841 220.9147 -216.5807 -45.5811 Gaussian 16 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 0 243.0062999999999 AuxInfo=1/0/N:16,20,36,32,34,9,7,30,31,10,5,1,4,29,26,2,3,15,14,27;24/E:(1,2)(4,5)(8,9);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4,19.2;/rA:39nC3C3C3C3C3HC3HC3C3HHHN2B4CHHHCHHHH0HC3NHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;;s15;s1s5;s26;s27;s27;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:-4.0322,-.0824,.0641;-2.6644,-.0396,-.0002;-2.0666,1.2548,-.0038;-2.8329,2.4408,.069;-4.2401,2.3375,.1138;-4.5336,-1.0436,.1071;-2.1205,3.6627,.071;-4.8425,3.2398,.1459;-.7493,3.6611,.0041;-.0671,2.4331,-.0699;-2.6669,4.5989,.1238;-.1862,4.5857,.0043;1.0151,2.3906,-.1303;-.7144,1.2902,-.0718;-1.7402,-1.3615,-.006;-1.5993,-2.042,1.4494;-2.5761,-2.4363,1.758;-.8981,-2.8842,1.4538;-1.2838,-1.3365,2.2267;-2.0306,-2.3531,-1.2437;-1.3464,-3.2085,-1.2695;-3.045,-2.7621,-1.1439;-1.9849,-1.8543,-2.2182;-.4513,-.118,-.1856;-.426,-1.0196,-.2884;-4.8372,1.0944,.1066;-6.2207,.9886,.215;-6.6967,1.804,.5648;-7.0432,.0217,-.3807;-8.3214,-.1831,.1494;-6.6502,-.7142,-1.5021;-9.184,-1.1031,-.4283;-8.6305,.3799,1.0243;-7.5135,-1.6495,-2.0588;-5.6764,-.5497,-1.9467;-8.7835,-1.8511,-1.531;-10.1715,-1.2455,-.0035;-7.1898,-2.2151,-2.9256;-9.4534,-2.5786,-1.9739; Quinoline_Me2-TS1 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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 15 16 16 16 20 20 20 24 26 27 27 29 29 30 30 31 31 32 32 34 34 36 2 6 26 3 15 4 14 5 7 8 26 9 11 10 12 13 14 24 16 20 25 17 18 19 21 22 23 25 27 28 29 30 31 32 33 34 35 36 37 36 38 39 1.3699 1.085 1.4264 1.4258 1.613 1.4139 1.3544 1.4116 1.4144 1.0854 1.3791 1.3728 1.0853 1.4067 1.0826 1.0847 1.3134 1.4371 1.6129 1.6123 1.387 1.0977 1.0959 1.0961 1.0956 1.0983 1.0957 0.9078 1.3917 1.0069 1.4022 1.3989 1.3977 1.3872 1.0852 1.3893 1.083 1.3913 1.0844 1.3899 1.0844 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 15 1 1 5 26 26 28 27 27 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 25 26 26 26 27 27 27 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 6 26 26 3 15 15 4 14 14 5 7 7 8 26 26 9 11 11 10 12 12 13 14 14 10 16 20 25 20 25 25 17 18 19 18 19 19 21 22 23 22 23 23 24 5 27 27 28 29 29 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 119.4028 122.6202 117.9629 116.5594 123.1365 120.2492 122.2854 116.2622 121.4508 118.7189 116.8538 124.4198 119.5616 119.8283 120.6085 120.1311 119.4494 120.4194 119.2103 121.2316 119.5579 121.3996 121.3749 117.2254 120.9786 113.1147 113.8067 109.9757 116.6755 101.8258 99.5577 109.1168 112.5667 113.1699 106.9945 106.7367 107.9183 112.6948 109.0043 113.2782 106.7496 107.9638 106.7882 101.2692 119.9618 120.0407 119.9034 115.8121 127.0471 115.3831 118.4233 122.6094 118.9412 120.4935 119.327 120.1775 120.0792 120.1498 119.7676 120.5098 119.3525 120.132 120.8836 119.0681 120.0419 119.0743 120.4604 120.465 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 26 26 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 13 2 2 2 20 20 20 25 25 25 2 2 2 16 16 16 25 25 25 2 16 20 1 1 5 5 26 26 28 28 27 27 31 31 27 27 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 2 2 2 2 26 26 26 26 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 5 5 5 5 7 7 7 7 26 26 26 26 9 9 9 9 10 10 10 10 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 3 15 3 15 5 27 5 27 4 14 4 14 16 20 25 16 20 25 5 7 5 7 10 10 8 26 8 26 9 11 9 11 1 27 1 27 10 12 10 12 13 14 13 14 3 3 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 24 24 24 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 -177.7253 -0.4201 0.8799 178.1851 -1.4628 -177.934 177.1615 0.6902 0.6458 -179.7988 -176.742 2.8134 -76.2581 59.9483 170.6479 100.9515 -122.8421 -12.1425 -1.5802 179.3698 178.8872 -0.1628 -179.4327 0.1267 -178.549 0.9827 0.4235 179.9553 0.0032 179.893 -178.9869 0.9029 0.4683 176.9444 179.995 -3.5289 0.1852 179.9883 -179.7035 0.0996 179.611 -0.2308 -0.1954 179.9627 0.0737 -179.7745 66.5968 -174.7811 -52.0797 -68.2823 50.3399 173.0412 -175.4424 -56.8202 65.8811 175.9687 -65.7099 53.023 -49.4554 68.866 -172.4011 59.0365 177.3579 -63.9092 13.2783 -106.9117 133.0629 158.9455 -36.9607 -17.5278 146.566 160.6289 -21.2501 -35.2189 142.9022 178.2664 -2.2361 0.075 179.5725 -179.296 0.0321 -1.1843 178.1438 1.001 -179.865 -178.4922 0.6417 1.2426 -179.6807 -178.0881 0.9886 -0.9526 179.221 179.9202 0.0938 -0.1679 179.6584 -179.2357 0.5907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.02213 0.00050 0.00180 0.00191 0.00221 0.00222 0.01160 0.01306 0.01445 0.01533 0.01638 0.01713 0.01776 0.01804 0.01889 0.01982 0.02132 0.02227 0.02299 0.02308 0.02339 0.02421 0.02534 0.02560 0.02635 0.02732 0.02876 0.02946 0.02998 0.03185 0.03242 0.03581 0.03686 0.03840 0.03938 0.04036 0.04310 0.06694 0.07120 0.07819 0.10514 0.10666 0.10959 0.10979 0.10984 0.11547 0.11556 0.11608 0.11815 0.11915 0.12158 0.12258 0.12599 0.12759 0.12913 0.12939 0.13469 0.16146 0.17670 0.17913 0.18297 0.18388 0.19010 0.19410 0.19568 0.19862 0.20185 0.20546 0.21296 0.21447 0.22063 0.22291 0.23746 0.25603 0.27410 0.29497 0.29714 0.32865 0.33006 0.33117 0.33275 0.33745 0.33809 0.34579 0.35535 0.35664 0.35854 0.35913 0.36057 0.36085 0.36120 0.36335 0.36486 0.36827 0.37439 0.37730 0.39021 0.41349 0.42169 0.43248 0.44320 0.47383 0.47935 0.48209 0.49025 0.50387 0.51039 0.51872 0.54579 0.55417 0.60692 R18 R28 A44 R21 A31 1 0.79721 -0.41740 -0.23510 0.18404 -0.09750 D51 A5 D55 D59 D50 Angle between quadratic step and forces= 82.74 degrees. 1 2 0.00012087 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 2.58880 2.05034 2.69559 2.69433 3.04815 2.67185 2.55949 2.66763 2.67290 2.05105 2.60616 2.59426 2.05086 2.65828 2.04580 2.04976 2.48202 2.71574 3.04789 3.04674 2.62100 2.07431 2.07087 2.07138 2.07033 2.07555 2.07063 1.71544 2.62996 1.90281 2.64980 2.64346 2.64132 2.62139 2.05077 2.62542 2.04666 2.62926 2.04926 2.62661 2.04929 2.04763 2.08397 2.14013 2.05884 2.03434 2.14914 2.09874 2.13428 2.02916 2.11972 2.07204 2.03948 2.17153 2.08674 2.09140 2.10502 2.09668 2.08479 2.10171 2.08061 2.11589 2.08668 2.11882 2.11839 2.04597 2.11147 1.97422 1.98630 1.91944 2.03637 1.77720 1.73761 1.90445 1.96466 1.97519 1.86741 1.86291 1.88353 1.96689 1.90248 1.97708 1.86313 1.88432 1.86380 1.76748 2.09373 2.09511 2.09271 2.02130 2.21739 2.01381 2.06688 2.13994 2.07592 2.10301 2.08265 2.09749 2.09578 2.09701 2.09034 2.10329 2.08309 2.09670 2.10982 2.07813 2.09513 2.07824 2.10243 2.10251 -3.10189 -0.00733 0.01536 3.10992 -0.02553 -3.10553 3.09205 0.01205 0.01127 -3.13808 -3.08473 0.04910 -1.33095 1.04630 2.97837 1.76194 -2.14400 -0.21193 -0.02758 3.13059 3.12217 -0.00284 -3.13169 0.00221 -3.11627 0.01715 0.00739 3.14081 0.00006 3.13972 -3.12391 0.01576 0.00817 3.08826 3.14151 -0.06159 0.00323 3.14139 -3.13642 0.00174 3.13480 -0.00403 -0.00341 3.14094 0.00129 -3.13766 1.16233 -3.05051 -0.90896 -1.19175 0.87860 3.02014 -3.06205 -0.99170 1.14984 3.07123 -1.14685 0.92543 -0.86316 1.20194 -3.00897 1.03038 3.09548 -1.11543 0.23175 -1.86596 2.32239 2.77412 -0.64509 -0.30592 2.55806 2.80350 -0.37088 -0.61468 2.49411 3.11134 -0.03903 0.00131 3.13413 -3.12931 0.00056 -0.02067 3.10920 0.01747 -3.13924 -3.11528 0.01120 0.02169 -3.13602 -3.10822 0.01725 -0.01663 3.12800 3.14020 0.00164 -0.00293 3.13563 -3.12825 0.01031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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-0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00003 0.00004 0.00005 -0.00016 -0.00013 -0.00016 -0.00018 -0.00015 -0.00018 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00002 0.00004 0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00019 0.00019 -0.00004 0.00021 -0.00005 0.00020 -0.00007 -0.00008 0.00017 0.00016 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 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 -0.00001 0.00001 0.00002 0.00002 0.00001 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 -0.00002 -0.00004 -0.00001 -0.00003 -0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00003 0.00004 0.00005 -0.00016 -0.00013 -0.00016 -0.00018 -0.00015 -0.00018 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00002 0.00004 0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00019 0.00019 -0.00004 0.00021 -0.00005 0.00020 -0.00007 -0.00008 0.00017 0.00016 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 2.58880 2.05034 2.69559 2.69434 3.04815 2.67185 2.55949 2.66762 2.67290 2.05105 2.60616 2.59426 2.05086 2.65828 2.04580 2.04976 2.48202 2.71579 3.04789 3.04674 2.62103 2.07431 2.07087 2.07138 2.07033 2.07555 2.07063 1.71542 2.62995 1.90281 2.64978 2.64346 2.64132 2.62139 2.05077 2.62541 2.04666 2.62926 2.04926 2.62661 2.04929 2.04763 2.08397 2.14013 2.05884 2.03435 2.14914 2.09874 2.13428 2.02916 2.11972 2.07204 2.03948 2.17153 2.08674 2.09140 2.10501 2.09668 2.08479 2.10171 2.08061 2.11589 2.08668 2.11882 2.11839 2.04597 2.11147 1.97423 1.98632 1.91942 2.03638 1.77721 1.73758 1.90445 1.96466 1.97518 1.86741 1.86291 1.88353 1.96689 1.90248 1.97708 1.86313 1.88433 1.86381 1.76747 2.09373 2.09512 2.09270 2.02131 2.21741 2.01383 2.06688 2.13994 2.07591 2.10301 2.08265 2.09749 2.09578 2.09702 2.09033 2.10329 2.08309 2.09670 2.10982 2.07813 2.09513 2.07824 2.10243 2.10251 -3.10191 -0.00737 0.01535 3.10989 -0.02554 -3.10556 3.09205 0.01203 0.01130 -3.13805 -3.08469 0.04915 -1.33111 1.04616 2.97820 1.76176 -2.14415 -0.21211 -0.02759 3.13059 3.12215 -0.00285 -3.13169 0.00221 -3.11627 0.01714 0.00737 3.14079 0.00006 3.13972 -3.12389 0.01577 0.00820 3.08830 3.14153 -0.06156 0.00324 3.14138 -3.13641 0.00174 3.13479 -0.00404 -0.00341 3.14094 0.00129 -3.13765 1.16234 -3.05050 -0.90896 -1.19178 0.87857 3.02011 -3.06206 -0.99171 1.14983 3.07121 -1.14689 0.92540 -0.86316 1.20193 -3.00897 1.03038 3.09548 -1.11543 0.23194 -1.86577 2.32258 2.77409 -0.64488 -0.30597 2.55825 2.80343 -0.37097 -0.61451 2.49428 3.11134 -0.03902 0.00132 3.13415 -3.12931 0.00055 -0.02068 3.10918 0.01747 -3.13924 -3.11529 0.01119 0.02169 -3.13602 -3.10822 0.01726 -0.01663 3.12800 3.14019 0.00163 -0.00292 3.13563 -3.12825 0.01031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000428 0.000121 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.524499e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 15 16 16 16 20 20 20 24 26 27 27 29 29 30 30 31 31 32 32 34 34 36 2 6 26 3 15 4 14 5 7 8 26 9 11 10 12 13 14 24 16 20 25 17 18 19 21 22 23 25 27 28 29 30 31 32 33 34 35 36 37 36 38 39 1.3699 1.085 1.4264 1.4258 1.613 1.4139 1.3544 1.4116 1.4144 1.0854 1.3791 1.3728 1.0853 1.4067 1.0826 1.0847 1.3134 1.4371 1.6129 1.6123 1.387 1.0977 1.0959 1.0961 1.0956 1.0983 1.0957 0.9078 1.3917 1.0069 1.4022 1.3989 1.3977 1.3872 1.0852 1.3893 1.083 1.3913 1.0844 1.3899 1.0844 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 15 1 1 5 26 26 28 27 27 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 25 26 26 26 27 27 27 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 6 26 26 3 15 15 4 14 14 5 7 7 8 26 26 9 11 11 10 12 12 13 14 14 10 16 20 25 20 25 25 17 18 19 18 19 19 21 22 23 22 23 23 24 5 27 27 28 29 29 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 119.4028 122.6202 117.9629 116.5594 123.1365 120.2492 122.2854 116.2622 121.4508 118.7189 116.8538 124.4198 119.5616 119.8283 120.6085 120.1311 119.4494 120.4194 119.2103 121.2316 119.5579 121.3996 121.3749 117.2254 120.9786 113.1147 113.8067 109.9757 116.6755 101.8258 99.5577 109.1168 112.5667 113.1699 106.9945 106.7367 107.9183 112.6948 109.0043 113.2782 106.7496 107.9638 106.7882 101.2692 119.9618 120.0407 119.9034 115.8121 127.0471 115.3831 118.4233 122.6094 118.9412 120.4935 119.327 120.1775 120.0792 120.1498 119.7676 120.5098 119.3525 120.132 120.8836 119.0681 120.0419 119.0743 120.4604 120.465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 26 26 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 13 2 2 2 20 20 20 25 25 25 2 2 2 16 16 16 25 25 25 2 16 20 1 1 5 5 26 26 28 28 27 27 31 31 27 27 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 2 2 2 2 26 26 26 26 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 5 5 5 5 7 7 7 7 26 26 26 26 9 9 9 9 10 10 10 10 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 3 15 3 15 5 27 5 27 4 14 4 14 16 20 25 16 20 25 5 7 5 7 10 10 8 26 8 26 9 11 9 11 1 27 1 27 10 12 10 12 13 14 13 14 3 3 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 24 24 24 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 -177.7253 -0.4201 0.8799 178.1851 -1.4628 -177.934 177.1615 0.6902 0.6458 -179.7988 -176.742 2.8134 -76.2581 59.9483 170.6479 100.9515 -122.8421 -12.1425 -1.5802 179.3698 178.8872 -0.1628 -179.4327 0.1267 -178.549 0.9827 0.4235 179.9553 0.0032 179.893 -178.9869 0.9029 0.4683 176.9444 179.995 -3.5289 0.1852 179.9883 -179.7035 0.0996 179.611 -0.2308 -0.1954 179.9627 0.0737 -179.7745 66.5968 -174.7811 -52.0797 -68.2823 50.3399 173.0412 -175.4424 -56.8202 65.8811 175.9687 -65.7099 53.023 -49.4554 68.866 -172.4011 59.0365 177.3579 -63.9092 13.2783 -106.9117 133.0629 158.9455 -36.9607 -17.5278 146.566 160.6289 -21.2501 -35.2189 142.9022 178.2664 -2.2361 0.075 179.5725 -179.296 0.0321 -1.1843 178.1438 1.001 -179.865 -178.4922 0.6417 1.2426 -179.6807 -178.0881 0.9886 -0.9526 179.221 179.9202 0.0938 -0.1679 179.6584 -179.2357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.369933 0.000000 2.378284 1.425780 0.000000 2.793713 2.487051 1.413881 0.000000 2.429335 2.854144 2.431032 1.411647 0.000000 1.084993 2.124471 3.373590 3.877499 3.393866 0.000000 4.204826 3.742707 2.409652 1.414439 2.500129 5.289052 0.000000 3.420562 3.939468 3.415822 2.163927 1.085370 4.294725 2.755663 0.000000 4.979409 4.166826 2.743244 2.415524 3.734885 6.038676 1.372825 4.117243 0.000000 4.697636 3.586807 2.321825 2.769345 4.178133 5.662918 2.397566 4.847861 1.406700 0.000000 4.876674 4.640112 3.399910 2.165150 2.754757 5.943290 1.085269 2.565266 2.138034 3.389314 0.000000 6.048660 5.247345 3.825006 3.407332 4.636840 7.113339 2.144259 4.848970 1.082592 2.157149 2.483667 0.000000 5.623916 4.411511 3.286776 3.853504 5.261102 6.529773 3.389800 5.925248 2.178366 1.084688 4.300996 2.505924 0.000000 3.593123 2.361414 1.354425 2.414929 3.682634 4.479439 2.761553 4.570489 2.372290 1.313430 3.846802 3.338358 2.050656 0.000000 2.625710 1.613013 2.636620 3.956930 4.466160 2.813716 5.039183 5.551513 5.119385 4.147564 6.033408 6.146863 4.656713 2.844003 0.000000 3.417337 2.691802 3.633111 4.850075 5.285646 3.377684 5.892028 6.333647 5.944458 4.968160 6.855578 6.929059 5.383150 3.768448 1.612873 0.000000 3.244998 2.973765 4.121621 5.167647 5.316122 2.914884 6.344407 6.320830 6.602343 5.774707 7.223046 7.622030 6.305626 4.549864 2.228420 1.097677 0.000000 4.427606 3.650470 4.541086 5.832388 6.342756 4.291622 6.802094 7.400797 6.705516 5.593356 7.803467 7.642439 5.830319 4.448266 2.271306 1.095858 1.763226 0.000000 3.715244 2.923558 3.507525 4.617714 5.167408 3.890960 5.508108 6.159227 5.495530 4.578675 6.446999 6.419962 4.973030 3.536517 2.279048 1.096128 1.760503 1.772435 0.000000 3.297447 2.701978 3.815244 5.034767 5.359754 3.131227 6.158483 6.412394 6.274499 5.304822 7.113768 7.287403 5.746172 4.047213 1.612265 2.745099 3.051994 2.973364 3.692528 0.000000 4.331769 3.659271 4.694865 5.992963 6.406610 4.091404 7.043380 7.470333 7.012073 5.907883 8.039891 7.982311 6.182546 4.698132 2.272151 2.969370 3.357735 2.778971 3.966336 1.095573 0.000000 3.100771 2.977452 4.288709 5.346648 5.386681 2.595010 6.603730 6.396686 6.917056 6.083744 7.478941 7.967519 6.637935 4.796144 2.226887 3.055145 2.957534 3.372260 4.061428 1.098335 1.760733 0.000000 3.541201 2.945263 3.817979 4.939473 5.300508 3.544023 5.974617 6.301162 6.073272 5.164786 6.898822 7.046122 5.601627 4.013651 2.279546 3.692608 4.061831 3.965525 4.529542 1.095729 1.772394 1.761299 0.000000 3.589788 2.222299 2.127683 3.504927 4.524836 4.196160 4.140753 5.537802 3.795527 2.582442 5.220517 4.714950 2.906225 1.437110 1.799950 2.773627 3.696880 3.246383 2.827855 2.934227 3.395193 3.825881 3.081943 0.000000 3.742613 2.460499 2.818778 4.230271 5.096951 4.126654 4.992414 6.151099 4.700887 3.478132 6.062895 5.617993 3.705503 2.337794 1.386971 2.332796 3.289043 2.595160 2.676153 2.294705 2.569270 3.260013 2.617472 0.907771 0.000000 1.426443 2.453217 2.777431 2.414834 1.379118 2.159482 3.738738 2.145763 4.827982 4.957573 4.122121 5.816498 5.998813 4.131351 3.954217 4.703668 4.506128 5.758531 4.799025 4.646097 5.709121 4.432677 4.715449 4.559802 4.907520 0.000000 2.441158 3.708130 4.168314 3.688773 2.398452 2.643454 4.897261 2.640472 6.092825 6.327279 5.066711 7.028403 7.378417 5.522007 5.064256 5.662677 5.233877 6.697988 5.816004 5.554446 6.601307 5.098943 5.651915 5.888204 6.153400 1.391715 0.000000 3.302859 4.469584 4.697071 3.947153 2.554012 3.605230 4.963898 2.382228 6.255760 6.689575 4.923890 7.102013 7.765236 6.038000 5.908772 6.446589 6.031843 7.509567 6.474906 6.505797 7.557454 6.091315 6.582507 6.577426 6.929809 2.042334 1.006926 0.000000 3.045469 4.395688 5.140908 4.876544 3.669468 2.769661 6.139546 3.934034 7.280540 7.387672 6.352701 8.246011 8.402995 6.462093 5.493239 6.102826 5.529041 7.040723 6.466358 5.613484 6.608874 4.931300 5.699332 6.596294 6.699263 2.500899 1.402213 2.047094 0.000000 4.291262 5.660782 6.419778 6.083986 4.797093 3.884586 7.297119 4.880496 8.493276 8.661797 7.405484 9.431030 9.688781 7.751570 6.687722 7.094560 6.377513 8.006436 7.427887 6.798882 7.734134 6.013702 6.967802 7.877544 7.951671 3.711262 2.406301 2.600164 1.398859 0.000000 3.115478 4.312430 5.208741 5.195559 4.211018 2.679205 6.492295 4.649494 7.498801 7.435989 6.836561 8.493579 8.383190 6.426303 5.173531 5.998866 5.494719 6.821504 6.564257 4.908551 5.865605 4.161691 4.855675 6.365160 6.348773 3.024219 2.456068 3.258152 1.397727 2.408892 0.000000 5.274958 6.619567 7.509776 7.289897 6.047649 4.681472 8.535536 6.167612 9.696821 9.785248 8.676964 10.654101 10.784972 8.808482 7.460227 7.869860 7.086646 8.681586 8.337632 7.307423 8.158852 6.399293 7.456178 8.791434 8.759480 4.899953 3.683782 3.952762 2.418765 1.387180 2.779288 0.000000 4.720167 6.067893 6.701267 6.226720 4.892577 4.433069 7.352989 4.827013 8.597710 8.873855 7.360398 9.488738 9.920361 8.043339 7.181251 7.448775 6.717458 8.404071 7.639747 7.494788 8.437710 6.765383 7.724569 8.283193 8.425864 3.967572 2.613972 2.445216 2.149790 1.085221 3.391327 2.148357 0.000000 4.368349 5.508497 6.505941 6.570137 5.597538 3.733392 7.863907 5.991755 8.843830 8.722016 8.203437 9.839939 9.632201 7.669364 6.134187 6.887648 6.290031 7.591201 7.567879 5.587694 6.409849 4.694938 5.534730 7.465264 7.332417 4.402383 3.714994 4.413325 2.414611 2.771169 1.389310 2.397351 3.856296 0.000000 2.639202 3.622309 4.479053 4.592594 3.826893 2.401699 5.870293 4.408549 6.768535 6.624524 6.312877 7.766676 7.531329 5.614494 4.463062 5.512123 5.186097 6.312308 6.109933 4.127774 5.125997 3.530338 3.924624 5.530819 5.526070 2.761115 2.708438 3.590115 2.155755 3.394787 1.083045 3.861990 4.291580 2.144125 0.000000 5.314873 6.562629 7.556176 7.509336 6.394754 4.625719 8.795709 6.652920 9.863539 9.821687 9.041765 10.849117 10.768775 8.781136 7.223135 7.780261 7.049220 8.494466 8.404219 6.777665 7.564437 5.823231 6.833251 8.616266 8.490201 5.189525 4.204822 4.701830 2.803469 2.412428 2.417547 1.391342 3.395582 1.389942 3.394193 0.000000 6.248894 7.603318 8.481797 8.212740 6.930645 5.642618 9.429491 6.966998 10.623220 10.753426 9.512729 11.563291 11.763389 9.791434 8.432130 8.730892 7.887365 9.529170 9.163708 8.309020 9.128958 7.374786 8.502716 9.787106 9.752290 5.825977 4.544021 4.658004 3.396238 2.138921 3.863668 1.084421 2.464295 3.384099 4.946346 2.150958 0.000000 4.843271 5.811168 6.842816 7.044667 6.218119 4.198210 8.320203 6.685802 9.197420 8.971837 8.728426 10.192398 9.815606 7.896999 6.241043 7.101013 6.578051 7.694940 7.886618 5.428214 6.154199 4.544544 5.265131 7.570552 7.357521 5.067714 4.589749 5.345934 3.391360 3.855563 2.137795 3.383716 4.940692 1.084439 2.453962 2.148758 4.285929 0.000000 6.306662 7.512124 8.552232 8.555601 7.463593 5.557984 9.844119 7.720610 10.890686 10.809489 10.098140 11.879425 11.733734 9.744548 8.052787 8.584528 7.825866 9.221478 9.269859 7.462058 8.161835 6.464506 7.507503 9.502145 9.314789 6.255279 5.288326 5.766416 3.887023 3.395355 3.399490 2.153713 4.291670 2.152499 4.287491 1.083561 2.485023 2.482249 0.000000 0.6075837 0.1943350 0.1597222 1 -793.521433599 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.48D-14 1.00D-09 XBig12= 1.79D+02 5.49D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.48D-14 1.00D-09 XBig12= 1.62D+01 4.98D-01. 117 vectors produced by pass 2 Test12= 3.48D-14 1.00D-09 XBig12= 3.82D-01 9.54D-02. 117 vectors produced by pass 3 Test12= 3.48D-14 1.00D-09 XBig12= 4.24D-03 7.17D-03. 117 vectors produced by pass 4 Test12= 3.48D-14 1.00D-09 XBig12= 3.39D-05 4.38D-04. 117 vectors produced by pass 5 Test12= 3.48D-14 1.00D-09 XBig12= 2.48D-07 3.25D-05. 117 vectors produced by pass 6 Test12= 3.48D-14 1.00D-09 XBig12= 1.81D-09 2.40D-06. 57 vectors produced by pass 7 Test12= 3.48D-14 1.00D-09 XBig12= 1.21D-11 1.97D-07. 3 vectors produced by pass 8 Test12= 3.48D-14 1.00D-09 XBig12= 8.60D-14 2.03D-08. 2 vectors produced by pass 9 Test12= 3.48D-14 1.00D-09 XBig12= 5.82D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 881 with 120 vectors. Isotropic polarizability for W= 0.000000 287.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 66 67 68 69 70 71 72 73 74 75 O O O O O V V V V V -0.348751 -0.340621 -0.336930 -0.310720 -0.272721 -0.008256 0.029170 0.036560 0.042586 0.046066 1.531192 1.172964 1.116034 1.253665 1.468563 1.428025 1.231335 0.186696 0.154545 0.346577 7.900445999995D+02 PT36732S 2021-05-05T18:58:52.000 -10.33302 -10.32129 -10.31672 -10.31105 -10.29273 -10.29194 -10.29103 -10.28981 -10.28951 -10.28796 -10.28456 -10.27658 -10.22896 -10.22762 -6.80769 -1.08400 -1.06380 -0.96801 -0.94847 -0.92715 -0.87274 -0.85694 -0.85235 -0.82820 -0.78420 -0.75841 -0.74917 -0.74525 -0.72224 -0.70803 -0.69677 -0.64855 -0.64197 -0.62863 -0.60694 -0.59930 -0.58386 -0.57125 -0.54297 -0.53937 -0.53110 -0.52591 -0.52180 -0.51195 -0.50997 -0.50026 -0.48293 -0.47768 -0.47381 -0.45972 -0.45610 -0.44925 -0.44794 -0.44152 -0.44090 -0.43125 -0.40736 -0.40250 -0.36539 -0.36439 -0.34875 -0.34062 -0.33693 -0.31072 -0.27272 -0.00826 0.02917 0.03656 0.04259 0.04607 0.05003 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437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 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|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 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 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|27 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|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 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|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 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|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 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|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 1.10438 0.88464 0.24039 0.22504 0.17537 0.75177 0.53018 0.51727 0.44237 0.46305 0.22998 0.23250 0.38792 -0.12774 -0.03079 0.22400 -0.06209 0.00393 0.00858 0.00465 0.01446 0.02522 1.10453 0.88457 0.24133 0.23644 0.15027 0.76293 0.54077 0.54690 0.39033 0.44258 0.23341 0.19830 0.32688 -0.21670 -0.11252 -0.05323 -0.05416 0.00358 0.01103 0.00783 0.01765 0.01698 1.10442 0.88472 0.21746 0.24318 0.17493 0.75928 0.49677 0.54875 0.45417 0.39619 0.04131 0.17727 0.34875 0.16996 0.28180 0.20556 0.13814 0.00569 0.01487 0.01069 0.03318 0.03283 1.10438 0.88478 0.23708 0.23390 0.16821 0.75919 0.53879 0.53422 0.44231 0.38050 0.19992 0.17388 0.35545 -0.26786 -0.04735 0.17406 -0.12290 0.00437 0.01507 0.00808 0.02177 0.02544 1.10428 0.88475 0.22812 0.23007 0.18984 0.74417 0.51834 0.51400 0.47468 0.44049 0.21608 0.20252 0.40591 0.02068 0.15725 0.05553 0.05917 0.00408 0.00761 0.00621 0.01599 0.01960 0.27296 0.47481 0.03310 -0.05744 0.00653 0.01270 0.00569 1.10447 0.88463 0.24238 0.23245 0.15902 0.76222 0.53778 0.52867 0.41063 0.45875 0.16258 0.22077 0.34282 -0.53799 -0.02398 0.07119 0.04647 0.00375 0.01052 0.00525 0.01744 0.02244 0.27080 0.49288 0.05144 -0.04465 0.00745 0.01135 0.00684 1.10437 0.88469 0.23929 0.23137 0.17197 0.75160 0.53225 0.52356 0.44168 0.46823 0.17578 0.23871 0.37564 0.26092 0.03517 0.05573 -0.00183 0.00385 0.00856 0.00498 0.01594 0.02202 1.10448 0.88464 0.23668 0.23059 0.16575 0.76131 0.53171 0.50983 0.42472 0.47031 0.22413 0.08162 0.32399 -0.09359 0.11447 0.00398 0.02206 0.00487 0.00528 0.01683 0.03385 0.02375 0.27117 0.49206 0.02081 -0.05185 0.00684 0.01243 0.00518 0.27101 0.49030 0.01290 -0.04974 0.00695 0.01204 0.00583 0.27251 0.48967 0.01736 -0.05050 0.01500 0.00320 0.00523 1.09549 0.89565 0.26372 0.29030 0.22753 0.87392 0.59623 0.64545 0.53128 0.75666 0.30860 0.40839 0.48052 -0.32904 -0.07366 -0.15947 -0.05656 0.00298 0.00602 0.00480 0.01268 0.00789 1.13229 0.85470 0.10848 0.16979 0.19100 0.61524 0.27989 0.39436 0.43051 0.26638 0.12446 0.09672 0.13925 0.01389 0.03122 -0.00370 -0.00005 0.03697 0.01615 0.02898 0.01944 0.02797 1.10428 0.88493 0.20857 0.21212 0.22358 0.72765 0.49371 0.49950 0.52716 0.50465 0.35157 0.35157 0.36263 0.14224 0.01180 0.02644 -0.04372 0.00689 0.00402 0.00826 0.00384 0.01014 0.26840 0.48783 0.06653 -0.01077 0.01080 0.00625 0.00680 0.27019 0.48685 0.08115 0.01350 0.00798 0.00959 0.00602 0.27005 0.48858 0.07768 -0.00345 0.00565 0.00833 0.00976 1.10427 0.88496 0.20884 0.21594 0.21945 0.72682 0.49431 0.50823 0.51775 0.50837 0.35527 0.35906 0.35760 0.13251 0.00652 0.01781 -0.03052 0.01095 0.00108 0.00647 0.00477 0.00998 0.27022 0.48605 0.07565 0.00348 0.00796 0.00989 0.00567 0.26830 0.48834 0.07177 -0.00297 0.01133 0.00662 0.00599 0.27020 0.48751 0.07459 0.00405 0.00514 0.00708 0.01140 0.19751 0.40962 0.12645 -0.04648 0.00334 0.04597 0.00223 0.26449 0.57866 0.14594 0.05828 0.00478 0.01201 0.00259 1.10452 0.88474 0.20738 0.24881 0.16835 0.76160 0.49145 0.55450 0.43439 0.36268 0.04786 0.13449 0.34349 0.18666 -0.02584 0.10207 0.02321 0.00567 0.02149 0.01330 0.03213 0.02781 1.09516 0.89604 0.24064 0.26319 0.30979 0.82715 0.56503 0.60319 0.68493 0.67459 0.29950 0.41526 0.58171 -0.24006 -0.07756 -0.08519 -0.03344 0.00282 0.00591 0.00289 0.00760 0.00872 0.27127 0.39812 -0.01526 -0.00646 0.00957 0.01735 0.01526 1.10449 0.88480 0.22222 0.19325 0.21111 0.75828 0.51414 0.47321 0.49784 0.37572 0.16388 0.21166 0.18283 0.39820 -0.20231 0.08387 -0.02627 0.02142 0.02324 0.01574 0.01691 0.02099 1.10435 0.88473 0.22806 0.20511 0.21023 0.74988 0.51666 0.48640 0.49265 0.46625 0.19180 0.31920 0.29654 0.18924 -0.01092 0.00229 0.12557 0.00906 0.01216 0.00945 0.01311 0.01127 1.10434 0.88472 0.22645 0.20934 0.20825 0.74887 0.51480 0.49338 0.48760 0.45822 0.29668 0.27871 0.25451 -0.46403 0.09740 -0.15493 -0.02800 0.01214 0.01158 0.01024 0.01252 0.00896 1.10442 0.88470 0.22374 0.20179 0.21166 0.75654 0.51140 0.47964 0.49403 0.44816 0.26923 0.26098 0.24642 0.15085 0.07514 -0.03351 0.00289 0.01251 0.01372 0.00993 0.01428 0.00939 0.27166 0.49254 0.03948 -0.03674 0.00529 0.00796 0.01167 1.10443 0.88470 0.22902 0.19987 0.20809 0.75631 0.51893 0.47627 0.48842 0.45296 0.19121 0.28640 0.30279 -0.05137 -0.05258 0.02090 0.07913 0.00949 0.01387 0.00891 0.01409 0.01353 0.27214 0.47830 0.02294 -0.03341 0.01354 0.00542 0.00632 1.10437 0.88475 0.22621 0.20234 0.21273 0.75104 0.51478 0.48200 0.49729 0.45180 0.21656 0.30844 0.25178 0.18580 0.00150 0.04044 -0.00659 0.01150 0.01443 0.00872 0.00960 0.01354 0.27249 0.49397 0.02532 -0.04060 0.01296 0.00516 0.00634 0.27246 0.49352 0.02488 -0.05109 0.00531 0.00778 0.01134 0.27235 0.49395 0.03086 -0.02877 0.00832 0.00978 0.00662 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 C C C C C H C H C C H H H N B C H H H C H H H H H C N H C C C C H C H C H H H -0.245075 0.320304 -0.739939 0.176716 -0.499351 0.251647 0.337745 0.203883 -0.544480 -0.081229 0.243377 0.250716 0.247534 0.210651 0.026046 -0.621835 0.164161 0.124718 0.143405 -0.620437 0.141080 0.150618 0.140025 0.261355 -0.066752 -0.130808 -0.047856 0.310152 -0.145205 -0.513090 0.328271 -0.347907 0.208133 -0.155347 0.234755 -0.383040 0.224360 0.235807 0.206893 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 10 14 15 16 20 26 27 29 30 31 32 34 36 C C C C C C C C N B C C C N C C C C C C 0.006572 0.320304 -0.739939 0.176716 -0.295467 0.581122 -0.293764 0.166305 0.472007 -0.040706 -0.189552 -0.188714 -0.130808 0.262296 -0.145205 -0.304957 0.563026 -0.123547 0.080460 -0.176147 0.00000 374.350 67.918 306.536 4.195 27.677 181.514 325.107 42.758 283.804 -8.573 23.848 190.184 -776.0669 -5.6364 -0.0005 0.0004 0.0006 2.1147 4.7219 21.7156 27.3559 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -776.0669 21.5768 27.2295 39.2250 62.4462 101.2338 131.2544 160.8181 186.7913 202.2050 212.1857 218.3352 236.8480 260.8256 285.8937 310.6485 319.8745 340.5093 403.5353 425.3291 448.8838 472.5229 495.0980 511.2109 545.9740 554.7209 577.8048 605.8690 634.4951 647.7224 662.2747 675.5606 692.0382 720.2497 772.1676 785.5740 801.3019 809.0764 817.2521 825.6250 850.2696 861.7535 873.0653 885.5381 888.9699 928.0392 958.2598 965.9858 970.0213 972.3238 1003.1469 1014.7348 1018.2912 1019.1320 1020.9052 1064.8830 1070.1265 1081.8546 1109.7968 1125.9241 1131.6836 1165.4945 1184.2323 1193.9298 1203.2005 1219.3812 1254.6672 1284.3923 1285.4343 1305.4475 1326.9175 1330.5169 1335.2475 1364.9491 1381.9186 1416.3298 1425.4231 1466.8818 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