Gaussian 16 GINC-N7011 ZW519 K-TS--allene-fo_tight_redo ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 48 48 272 (5D, 7F) def2SVP 87 87 87 C1[X(C13H18)] C1[X(C13H18)] C1[X(C13H18)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 156.13909999999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;23;25;8;9;10;11;12;13;14;15;16;17;22;24;26;27;28;29;30;31/rA:31nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5092,-1.1779,-.9493;-1.1701,.0012,-.0176;-1.5154,1.4522,-.3981;-2.9776,1.3475,.1;-2.7657,-.109,.5065;-2.9739,-1.2769,-.4578;-1.6022,-.2943,1.39;-.8639,-2.054,-.7677;-1.415,-.904,-2.0092;-1.433,1.6223,-1.4807;-.862,2.1804,.1132;-3.2608,2.0183,.9264;-3.7229,1.4548,-.6994;-3.7144,-1.0476,-1.2359;-3.266,-2.2234,.0243;-1.4009,-1.3081,1.7499;-1.3932,.4868,2.1274;1.0426,.0232,-.0313;1.609,1.1855,-.3652;1.5654,-1.1269,.3872;3.0032,1.2812,.2282;1.3151,1.7985,-1.2212;3.0395,-1.3215,.0541;1.0795,-1.8018,1.0983;3.7652,.0173,-.2555;2.9701,1.3019,1.3302;3.5342,2.1876,-.1007;3.1962,-2.0287,-.7782;3.4943,-1.7999,.9382;3.9022,.1141,-1.3444;4.7764,-.0068,.183; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9542664.1.houk_pod_xgold.q/Gau-24743.inp" -scrdir="/work/9542664.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 K-TS--allene-fo_tight_redo 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) 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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 18 18 19 19 20 20 21 21 21 23 23 23 25 25 2 6 8 9 3 5 7 18 4 10 11 5 12 13 6 7 14 15 16 17 19 20 21 22 23 24 25 26 27 25 28 29 30 31 1.5406 1.5481 1.1032 1.0988 1.5393 1.683 1.5017 2.2128 1.5482 1.099 1.1039 1.5268 1.1014 1.0982 1.5288 1.4726 1.0983 1.1016 1.0945 1.0943 1.3353 1.3309 1.5183 1.0932 1.5238 1.0941 1.5531 1.1027 1.1007 1.554 1.1033 1.1034 1.1018 1.1025 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 6 6 8 1 1 1 1 3 3 3 5 7 2 2 2 4 4 10 3 3 3 5 5 12 2 2 4 4 6 1 1 1 5 5 14 2 2 5 5 16 2 2 19 18 18 21 18 18 23 19 19 19 25 25 26 20 20 20 25 25 28 21 21 21 23 23 30 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 6 8 9 8 9 9 3 5 7 18 5 7 18 18 18 4 10 11 10 11 11 5 12 13 12 13 13 4 6 6 7 7 5 14 15 14 15 15 16 17 16 17 17 19 20 20 21 22 22 23 24 24 25 26 27 26 27 27 25 28 29 28 29 29 23 30 31 30 31 31 93.7366 112.3022 111.9449 116.7681 113.7859 107.8581 121.5056 85.9605 110.6684 102.9414 85.7554 110.6467 102.3223 161.9061 107.1853 93.9323 111.877 111.9957 113.4649 117.0413 108.0446 91.0938 116.2942 113.5896 114.6407 112.4114 108.1838 89.2127 89.0083 122.8123 112.9178 112.9457 91.2938 113.5556 116.4092 112.2791 114.6074 108.0966 115.9477 115.8611 117.3302 117.7353 113.8571 115.7452 112.472 131.6185 110.2863 124.7378 121.1709 114.937 124.2609 119.5305 106.1085 111.3574 112.2198 109.9554 109.8995 107.3153 112.665 112.591 106.202 109.609 109.9159 105.5422 114.203 107.2964 110.1119 109.3114 109.2855 106.3197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 6 6 6 6 8 8 8 8 9 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 5 5 5 7 7 7 18 18 18 1 1 3 3 18 18 1 1 3 3 18 18 1 1 3 3 5 5 7 7 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 2 2 2 4 4 4 7 7 7 4 4 6 6 2 2 20 20 2 2 19 19 18 18 18 22 22 22 18 18 18 24 24 24 19 19 19 26 26 26 27 27 27 20 20 20 28 28 28 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 18 18 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 3 5 7 18 3 5 7 18 3 5 7 18 5 14 15 5 14 15 5 14 15 4 10 11 4 10 11 4 10 11 4 10 11 4 6 4 6 4 6 16 17 16 17 16 17 19 20 19 20 19 20 19 20 5 12 13 5 12 13 5 12 13 2 6 7 2 6 7 2 6 7 1 14 15 1 14 15 1 14 15 16 17 16 17 21 22 21 22 23 24 23 24 25 26 27 25 26 27 25 28 29 25 28 29 23 30 31 23 30 31 23 30 31 21 30 31 21 30 31 21 30 31 -82.7381 -0.2258 49.5796 163.8286 156.2898 -121.1979 -71.3924 42.8566 34.7824 117.2946 167.1001 -78.6509 0.2481 115.3058 -118.1928 117.5636 -127.3786 -0.8772 -115.7321 -0.6744 125.827 83.1852 -34.0536 -155.5332 0.5591 -116.6798 121.8407 -49.1415 -166.3803 72.1402 -163.0639 79.6973 -41.7822 -122.6093 0.2282 -0.5656 122.2719 116.9432 -120.2193 42.1186 179.4877 179.7658 -42.8651 -69.4253 67.9438 125.5997 -58.5106 -1.2017 174.688 -116.3292 59.5605 -117.6471 58.2427 -0.6147 117.7162 -115.7295 115.2982 -126.3709 0.1835 -117.7817 0.5491 127.1035 0.5609 -87.7512 53.1643 -119.1884 152.4995 -66.585 116.7179 28.4058 169.3212 -0.2266 -116.4097 119.752 88.1969 -27.9863 -151.8245 -52.709 -168.8921 67.2696 178.2285 36.4048 -36.8995 -178.7232 155.0222 -46.8809 -19.8949 138.202 164.2064 -28.7868 -20.7479 146.259 54.8698 -64.7578 174.9142 -104.1358 136.2366 15.9086 20.0179 -104.5693 140.3993 -147.6507 87.7621 -27.2693 -53.6756 67.6373 -177.0571 66.8644 -171.8227 -56.5171 -175.2192 -53.9064 61.3992 17.0696 -103.1229 140.8965 143.2764 23.0838 -92.8968 -101.1535 138.6539 22.6733 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 285 A 272 A 451 285 790.7512279653 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 2 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01864 0.00108 0.00134 0.00208 0.00303 0.00451 0.00551 0.00700 0.00860 0.01066 0.01489 0.01717 0.01781 0.01826 0.01991 0.02322 0.02784 0.03165 0.03192 0.03226 0.03353 0.03731 0.03898 0.04014 0.04160 0.04185 0.04193 0.04328 0.04425 0.04448 0.04722 0.04847 0.05105 0.05125 0.05443 0.05714 0.06051 0.06293 0.06577 0.06649 0.07142 0.07510 0.07711 0.07994 0.08546 0.09131 0.09589 0.10024 0.10247 0.10585 0.12371 0.13247 0.14399 0.15077 0.18848 0.20842 0.21983 0.22754 0.22928 0.23291 0.24049 0.25622 0.25835 0.27720 0.29337 0.30388 0.30800 0.33134 0.33388 0.33499 0.33557 0.33669 0.33764 0.33794 0.33855 0.34001 0.34264 0.34454 0.34531 0.34672 0.34760 0.35620 0.35718 0.35860 0.36115 0.57071 0.58466 2.125036258e-15 0.00000000e+00 Linear search 1 2 0.00000170 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.91131 2.92547 2.08476 2.07638 2.90883 3.18052 2.83786 4.18154 2.92574 2.07687 2.08614 2.88532 2.08144 2.07524 2.88907 2.78289 2.07548 2.08179 2.06836 2.06792 2.52344 2.51503 2.86911 2.06584 2.87950 2.06760 2.93495 2.08373 2.08006 2.93655 2.08497 2.08508 2.08202 2.08342 1.63602 1.96004 1.95380 2.03799 1.98594 1.88248 2.12067 1.50029 1.93153 1.79670 1.49671 1.93114 1.78584 2.82579 1.87074 1.63943 1.95262 1.95468 1.98034 2.04275 1.88574 1.58989 2.02972 1.98251 2.00086 1.96195 1.88817 1.55706 1.55348 2.14347 1.97079 1.97127 1.59338 1.98192 2.03172 1.95964 2.00027 1.88664 2.02367 2.02215 2.04780 2.05487 1.98718 2.02008 1.96308 2.29717 1.92486 2.17708 2.11483 2.00603 2.16876 2.08620 1.85196 1.94355 1.95860 1.91908 1.91811 1.87300 1.96637 1.96507 1.85359 1.91303 1.91840 1.84206 1.99322 1.87268 1.92181 1.90784 1.90739 1.85563 -1.44405 -0.00395 0.86532 2.85936 2.72778 -2.11531 -1.24605 0.74799 0.60707 2.04717 2.91643 -1.37271 0.00433 2.01247 -2.06284 2.05188 -2.22317 -0.01530 -2.01990 -0.01176 2.19611 1.45184 -0.59437 -2.71458 0.00975 -2.03646 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0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.91131 2.92547 2.08476 2.07638 2.90883 3.18052 2.83786 4.18154 2.92574 2.07687 2.08614 2.88532 2.08144 2.07524 2.88907 2.78289 2.07548 2.08179 2.06836 2.06792 2.52344 2.51503 2.86911 2.06584 2.87950 2.06760 2.93495 2.08373 2.08006 2.93655 2.08497 2.08508 2.08202 2.08342 1.63602 1.96004 1.95380 2.03799 1.98594 1.88248 2.12067 1.50029 1.93153 1.79670 1.49671 1.93114 1.78584 2.82579 1.87074 1.63943 1.95262 1.95468 1.98034 2.04275 1.88574 1.58989 2.02972 1.98251 2.00086 1.96195 1.88817 1.55706 1.55348 2.14347 1.97079 1.97127 1.59338 1.98192 2.03172 1.95964 2.00027 1.88664 2.02367 2.02215 2.04780 2.05487 1.98718 2.02008 1.96308 2.29717 1.92486 2.17708 2.11483 2.00603 2.16876 2.08620 1.85196 1.94355 1.95860 1.91908 1.91811 1.87300 1.96637 1.96507 1.85359 1.91303 1.91840 1.84206 1.99322 1.87268 1.92181 1.90784 1.90739 1.85563 -1.44405 -0.00395 0.86532 2.85936 2.72778 -2.11531 -1.24605 0.74799 0.60707 2.04717 2.91643 -1.37271 0.00433 2.01247 -2.06284 2.05188 -2.22317 -0.01530 -2.01990 -0.01176 2.19611 1.45184 -0.59437 -2.71458 0.00975 -2.03646 2.12651 -0.85768 -2.90389 1.25908 -2.84599 1.39099 -0.72923 -2.13993 0.00399 -0.00987 2.13405 2.04095 -2.09832 0.73512 3.13266 3.13750 -0.74815 -1.21173 1.18581 2.19226 -1.02101 -0.02084 3.04907 -2.03010 1.03982 -2.05318 1.01673 -0.01072 2.05454 -2.01985 2.01234 -2.20558 0.00321 -2.05567 0.00960 2.21839 0.00979 -1.53155 0.92788 -2.08023 2.66162 -1.16214 2.03711 0.49577 2.95520 -0.00396 -2.03174 2.09006 1.53932 -0.48846 -2.64985 -0.91995 -2.94773 1.17407 3.11068 0.63538 -0.64402 -3.11931 2.70573 -0.81814 -0.34723 2.41209 2.86585 -0.50251 -0.36214 2.55269 0.95765 -1.13025 3.05283 -1.81753 2.37776 0.27764 0.34944 -1.82501 2.45050 -2.57694 1.53180 -0.47588 -0.93676 1.18055 -3.09018 1.16706 -2.99882 -0.98636 -3.05811 -0.94080 1.07166 0.29785 -1.79991 2.45903 2.50056 0.40280 -1.62145 -1.76555 2.41987 0.39563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000007 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.593445e-14 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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 18 18 19 19 20 20 21 21 21 23 23 23 25 25 2 6 8 9 3 5 7 18 4 10 11 5 12 13 6 7 14 15 16 17 19 20 21 22 23 24 25 26 27 25 28 29 30 31 1.5406 1.5481 1.1032 1.0988 1.5393 1.6831 1.5017 2.2128 1.5482 1.099 1.1039 1.5268 1.1014 1.0982 1.5288 1.4726 1.0983 1.1016 1.0945 1.0943 1.3353 1.3309 1.5183 1.0932 1.5238 1.0941 1.5531 1.1027 1.1007 1.554 1.1033 1.1034 1.1018 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 6 6 8 1 1 1 1 3 3 3 5 7 2 2 2 4 4 10 3 3 3 5 5 12 2 2 4 4 6 1 1 1 5 5 14 2 2 5 5 16 2 2 19 18 18 21 18 18 23 19 19 19 25 25 26 20 20 20 25 25 28 21 21 21 23 23 30 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 6 8 9 8 9 9 3 5 7 18 5 7 18 18 18 4 10 11 10 11 11 5 12 13 12 13 13 4 6 6 7 7 5 14 15 14 15 15 16 17 16 17 17 19 20 20 21 22 22 23 24 24 25 26 27 26 27 27 25 28 29 28 29 29 23 30 31 30 31 31 93.7369 112.3021 111.9448 116.7681 113.7858 107.8581 121.5052 85.9602 110.6683 102.9433 85.7549 110.6464 102.3213 161.9058 107.1854 93.9327 111.8771 111.9952 113.465 117.041 108.0448 91.0939 116.2942 113.5896 114.6407 112.4113 108.1839 89.2128 89.0081 122.812 112.918 112.9456 91.2939 113.5557 116.4091 112.2791 114.6072 108.0966 115.9475 115.8608 117.3303 117.7353 113.8572 115.7419 112.4759 131.6181 110.2864 124.7378 121.1711 114.937 124.2609 119.5306 106.1094 111.3571 112.2196 109.9552 109.8993 107.3153 112.665 112.5905 106.2026 109.6088 109.916 105.5422 114.2033 107.2965 110.1116 109.3112 109.2856 106.3197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 6 6 6 6 8 8 8 8 9 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 5 5 5 7 7 7 18 18 18 1 1 3 3 18 18 1 1 3 3 18 18 1 1 3 3 5 5 7 7 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 2 2 2 4 4 4 7 7 7 4 4 6 6 2 2 20 20 2 2 19 19 18 18 18 22 22 22 18 18 18 24 24 24 19 19 19 26 26 26 27 27 27 20 20 20 28 28 28 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 18 18 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 3 5 7 18 3 5 7 18 3 5 7 18 5 14 15 5 14 15 5 14 15 4 10 11 4 10 11 4 10 11 4 10 11 4 6 4 6 4 6 16 17 16 17 16 17 19 20 19 20 19 20 19 20 5 12 13 5 12 13 5 12 13 2 6 7 2 6 7 2 6 7 1 14 15 1 14 15 1 14 15 16 17 16 17 21 22 21 22 23 24 23 24 25 26 27 25 26 27 25 28 29 25 28 29 23 30 31 23 30 31 23 30 31 21 30 31 21 30 31 21 30 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0242247301 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 0 156.13909999999998 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AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;23;25;8;9;10;11;12;13;14;15;16;17;22;24;26;27;28;29;30;31/rA:31nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5092,-1.178,-.9492;-1.1701,.0012,-.0176;-1.5154,1.4522,-.3982;-2.9776,1.3475,.0998;-2.7657,-.1089,.5064;-2.9739,-1.2769,-.4578;-1.6022,-.2942,1.39;-.8639,-2.0541,-.7675;-1.415,-.9041,-2.0092;-1.4329,1.6222,-1.4808;-.8619,2.1804,.1131;-3.2608,2.0184,.9262;-3.7228,1.4548,-.6995;-3.7144,-1.0476,-1.2358;-3.266,-2.2233,.0244;-1.401,-1.308,1.75;-1.3932,.4869,2.1273;1.0425,.0232,-.0312;1.6089,1.1855,-.365;1.5654,-1.127,.3871;3.0032,1.2812,.2283;1.3149,1.7986,-1.221;3.0395,-1.3215,.0539;1.0796,-1.8019,1.0982;3.7652,.0173,-.2555;2.9701,1.3018,1.3303;3.5341,2.1876,-.1005;3.1962,-2.0286,-.7785;3.4944,-1.8,.9379;3.9022,.1143,-1.3444;4.7764,-.0068,.183; 1.8290866 0.4657653 0.4149656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 284 284 284 284 284 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 284 284 284 284 284 MxSgAt= 31 MxSgA2= 31. 1 -0.0000 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9330 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2780643402. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 2.69D+02 8.96D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 3.76D+01 5.78D-01. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 1.02D+00 1.21D-01. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 1.24D-02 1.06D-02. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 9.10D-05 8.21D-04. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 4.81D-07 4.98D-05. 84 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 1.99D-09 2.58D-06. 22 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 8.08D-12 2.10D-07. 3 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 4.72D-14 3.24D-08. 2 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 6.69D-16 7.26D-09. 1 vectors produced by pass 10 Test12= 2.24D-14 1.04D-09 XBig12= 4.73D-17 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 670 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.325 2.107 136.364 -4.521 -6.212 107.590 220.531 4.326 161.357 -8.782 -12.724 132.464 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C C C H H H H H H H H H H C C C C H C H C H H H H H H 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00008 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00015 0.00008 0.00004 -0.00003 -0.00003 -0.00003 -0.00002 0.00003 0.00002 0.00000 0.00001 0.00001 -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 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-0.4661 0.5586 0.6861 0.2521 -0.6595 0.7082 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 6 C 13 0.9011 0.2096 -0.3797 0.4248 -0.2497 0.8702 -0.0875 0.9454 0.314 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 7 C 13 0.2499 0.8385 0.4842 -0.5516 -0.2877 0.7829 0.7958 -0.4628 0.3907 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 8 H 1 0.3668 0.5777 0.7291 0.9065 -0.398 -0.1407 0.2089 0.7126 -0.6697 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 9 H 1 -0.1981 0.9121 -0.359 0.9771 0.1547 -0.1462 0.0778 0.3798 0.9218 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 10 H 1 -0.1022 0.9538 -0.2824 -0.216 0.2559 0.9423 0.971 0.1573 0.1799 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 11 H 1 -0.3274 0.804 0.4963 0.4126 -0.3509 0.8406 0.85 0.48 -0.2169 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 12 H 1 0.6607 -0.4525 0.5989 -0.0473 0.7712 0.6348 0.7491 0.4478 -0.4882 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 13 H 1 0.6837 0.1408 0.7161 -0.093 0.99 -0.1058 0.7238 -0.0057 -0.6899 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 14 H 1 0.3595 0.9214 -0.1476 0.3889 -0.0041 0.9213 0.8482 -0.3886 -0.3598 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 15 H 1 -0.2574 -0.5139 0.8183 0.9306 0.0962 0.3531 -0.2602 0.8525 0.4535 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 16 H 1 -0.3057 0.196 0.9317 0.8736 -0.3314 0.3563 0.3786 0.9229 -0.0699 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 17 H 1 0.8992 -0.1548 -0.4092 0.4372 0.286 0.8527 0.0149 0.9456 -0.3249 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 18 C 13 0.5405 0.8203 -0.1868 0.6586 -0.2744 0.7007 -0.5236 0.5017 0.6886 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 19 C 13 -0.5119 0.8392 -0.1834 0.7687 0.3522 -0.5338 0.3834 0.4142 0.8255 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 20 C 13 0.8635 0.2367 0.4454 0.1091 0.7745 -0.6231 -0.4924 0.5867 0.6429 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 21 C 13 0.7615 0.6451 0.0625 -0.5806 0.6361 0.5082 0.2881 -0.4233 0.859 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 22 H 1 0.9606 -0.2332 -0.1513 0.1269 0.8522 -0.5076 0.2473 0.4684 0.8482 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 23 C 13 0.7195 -0.6843 0.1189 0.4057 0.553 0.7277 -0.5637 -0.4754 0.6755 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 24 H 1 0.5742 0.3073 0.7589 -0.5675 -0.5187 0.6394 -0.5901 0.7978 0.1234 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 25 C 13 -0.6766 -0.1846 0.7128 0.2243 0.8704 0.4383 0.7013 -0.4564 0.5475 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 26 H 1 0.0709 0.7722 -0.6314 -0.2951 0.6209 0.7263 0.9528 0.1348 0.2719 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 27 H 1 -0.0246 0.5348 0.8446 0.8626 -0.4157 0.2884 0.5053 0.7357 -0.4511 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 28 H 1 0.3323 -0.2388 0.9125 0.78 -0.4743 -0.4082 0.5302 0.8474 0.0287 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 29 H 1 0.635 0.7723 0.0169 0.6192 -0.5219 0.5867 -0.462 0.3621 0.8096 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 30 H 1 -3.55066929e-01 -8.52396171e-02 -8.73279928e-02 2.27324579e+02 2.10656744e+00 1.36364184e+02 -4.52113926e+00 -6.21243446e+00 1.07590379e+02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 1 1 1 -0.000000144 -0.000000227 -0.000000188 -0.000005905 -0.000000534 0.000000658 0.000002567 0.000001009 -0.000000887 0.000000274 0.000001046 -0.000001025 0.000002003 0.000002065 -0.000000298 -0.000000233 0.000000356 -0.000001550 0.000000402 0.000000707 -0.000000797 -0.000000488 0.000000006 0.000000421 0.000000040 -0.000000193 0.000000072 0.000000689 -0.000000047 -0.000000918 0.000001051 0.000000040 -0.000001406 0.000000228 0.000000948 -0.000001219 0.000000539 0.000000653 -0.000001251 0.000000211 0.000000386 -0.000000183 -0.000000611 0.000000592 0.000000028 -0.000000795 0.000000760 0.000000119 -0.000000518 0.000001031 -0.000000124 0.000003244 -0.000002876 0.000001493 -0.000002427 -0.000000429 0.000001051 0.000000532 0.000001630 -0.000000604 0.000000486 -0.000000521 0.000000116 -0.000000578 -0.000000126 -0.000000488 -0.000000341 -0.000001513 -0.000000195 -0.000000317 0.000000047 0.000000727 0.000000139 -0.000000656 0.000001656 0.000000088 -0.000000281 0.000000136 0.000000348 -0.000000767 0.000000059 -0.000000657 -0.000000332 0.000001598 -0.000000324 -0.000000517 0.000001228 0.000000357 -0.000001290 0.000000503 0.000000139 -0.000000966 0.000001266 0.000005905 0.000001140 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -505.317228902632 -505.378092133897 -0.060863231264 -505.446215705799 -0.068123571902 -505.466500989399 -0.020285283601 -505.470191436912 -0.003690447513 -505.473327773089 -0.003136336177 -505.474414125758 -0.001086352669 -505.475135381067 -0.000721255309 -505.475774656026 -0.000639274960 -505.476322462460 -0.000547806434 -505.476726034200 -0.000403571739 -505.476892495029 -0.000166460829 -505.477055217510 -0.000162722481 -505.477171053024 -0.000115835515 -505.477195266384 -0.000024213360 -505.477199419660 -0.000004153276 -505.477199884535 -0.000000464875 -505.477199935309 -0.000000050774 -505.477199939620 -0.000000004311 -505.477199940205 -0.000000000585 -505.477199940341 -0.000000000136 -505.477199940383 -0.000000000042 -505.477199940415 -0.000000000032 -505.477199940419 -0.000000000004 -505.477199940418 0.000000000001 -505.477199940 25 0.0000 4.993267980660e+02 -2.749019936223e+03 9.534866562201e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221055586 LenY= 3220973920 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.0000 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9330 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2780643402. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 2.69D+02 8.96D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 3.76D+01 5.77D-01. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 1.02D+00 1.21D-01. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 1.24D-02 1.06D-02. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 9.10D-05 8.21D-04. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 4.81D-07 4.98D-05. 85 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 1.99D-09 2.60D-06. 20 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 8.64D-12 3.15D-07. 4 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 5.46D-14 4.85D-08. 2 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 8.93D-16 8.97D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 669 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.10 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -505.4771999 0. 0. 0. 3.641E-9 5.612E-7 0.2738609 0.2860734 -505.1911266 -505.1901824 -505.2423382 C01 [X(C13H18)] -0.3552258 -0.0852358 -0.0873609 0.3365809 -0.0798047 -0.042455 -0.2660231 0.0756494 0.1042564 -0.0495882 0.0707211 0.1008313 -2.0475744 -0.1268189 0.1880286 -0.1931451 -0.1369473 0.0033255 0.8161865 0.0421758 -0.1270091 0.3072114 0.0941704 -0.0064166 0.2888077 0.147873 -0.0559264 0.0674274 -0.0584833 0.031418 0.3299491 -0.1045702 -0.0507298 -0.3078766 0.1391886 0.0588474 -0.0868449 0.0382324 0.102571 -1.0690117 -0.0558803 0.223654 -0.0528961 0.0157879 -0.0151253 0.0972794 -0.0390825 0.0426809 0.2940828 0.1202509 -0.0088408 0.3177005 0.1605593 -0.0269735 0.0705451 -0.0130888 0.0771775 0.8256579 0.0658892 -0.1486296 0.0885327 -0.0996136 -0.0386894 -0.477244 -0.0666584 0.0817873 0.0229222 0.1139576 0.0325778 0.039405 -0.0851712 -0.0195262 -0.0883766 0.0345553 0.0449492 0.0568131 -0.013494 0.015989 -0.0211874 0.0497543 0.0545909 -0.0058379 -0.0006231 -0.1024458 0.0554796 -0.0066417 0.0206671 0.0224202 0.0467794 0.0139174 0.0042295 0.050962 -0.0990899 0.0153904 -0.1181813 -0.0156484 0.0071042 -0.0515898 -0.031597 -0.0809293 -0.054514 0.010371 -0.0009999 0.0342949 0.0257384 0.1477035 -0.070399 -0.084269 0.0814164 -0.1252537 -0.0452269 -0.0625152 0.034109 -0.0595727 0.0265786 0.0560226 -0.0021832 -0.1338641 0.0352793 -0.0295974 -0.0608708 -0.0058688 -0.0655616 0.0304641 0.0517962 0.0384815 -0.1336119 -0.0020809 -0.0304541 0.0011258 -0.0426084 0.0110823 -0.171629 -0.1466428 0.0375632 0.0110345 0.0792621 0.0271527 0.0390022 0.0415415 -0.0270324 0.0241002 -0.0533711 0.0710022 0.0568103 0.0301659 0.0383807 0.0486148 -0.0197417 -0.0342882 -0.0326195 0.0020833 -0.0874159 0.0456015 -0.0460942 -0.0151193 0.8659047 0.1078071 -0.098977 0.1937561 0.4565841 -0.0906761 -0.2627594 0.2210529 -0.1792648 0.1024591 0.0241145 0.1251372 -0.612267 -0.5003765 -0.0036069 0.0592939 -0.333766 0.0252462 0.1112223 0.007438 -0.101883 0.2468839 -0.2678949 -0.1265938 -0.0745174 -0.2497128 -0.0487226 0.2835935 0.0772833 -0.0464786 0.3505303 0.1389666 -0.0086756 0.3328452 0.1262095 0.0735713 -0.0020988 -0.0269626 -0.0548844 -0.0030187 0.0786896 0.0555778 -0.0593823 0.1502848 -0.0093656 0.1696469 -0.0342411 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0.000000270 0.000000717 -0.000000970 -0.000000135 0.000000762 -0.000000549 -0.000000199 0.000000559 -0.000000289 -0.000000360 0.000000742 -0.000000259 -0.000000303 0.000000020 0.000000342 0.000000200 -0.000000188 -0.000000063 0.000000652 -0.000000043 -0.000000728 0.000000451 0.000000246 -0.000000755 0.000000251 0.000000988 -0.000001203 0.000000454 0.000000667 -0.000001151 0.000000013 0.000000524 -0.000000494 -0.000000504 0.000000752 -0.000000094 -0.000000647 0.000000791 0.000000044 -0.000000329 0.000000895 -0.000000423 0.000000013 -0.000000208 0.000000187 0.000000327 -0.000000438 0.000000003 -0.000000338 -0.000000211 0.000000595 0.000000226 -0.000000572 0.000000252 0.000000641 -0.000000587 -0.000000212 -0.000000325 -0.000000635 0.000000949 -0.000000625 0.000000072 0.000000670 0.000000057 -0.000000867 0.000000735 0.000000012 -0.000000285 0.000000247 0.000000496 -0.000000785 0.000000133 -0.000000295 -0.000000886 0.000001153 -0.000000593 -0.000000503 0.000001160 0.000000290 -0.000001190 0.000000744 -0.000000042 -0.000000984 0.000000952 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;23;25;8;9;10;11;12;13;14;15;16;17;22;24;26;27;28;29;30;31/rA:31nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5092,-1.178,-.9492;-1.1701,.0012,-.0176;-1.5154,1.4522,-.3982;-2.9776,1.3475,.0999;-2.7657,-.1089,.5065;-2.9739,-1.2769,-.4578;-1.6022,-.2942,1.39;-.8639,-2.0541,-.7675;-1.415,-.9041,-2.0091;-1.4329,1.6222,-1.4808;-.8619,2.1804,.1131;-3.2608,2.0184,.9262;-3.7228,1.4548,-.6995;-3.7144,-1.0476,-1.2358;-3.266,-2.2233,.0244;-1.401,-1.308,1.75;-1.3932,.4869,2.1273;1.0425,.0232,-.0312;1.6089,1.1855,-.365;1.5654,-1.127,.3871;3.0032,1.2812,.2283;1.3149,1.7986,-1.221;3.0395,-1.3215,.0539;1.0796,-1.8019,1.0982;3.7652,.0173,-.2555;2.9701,1.3018,1.3303;3.5341,2.1876,-.1005;3.1962,-2.0286,-.7785;3.4944,-1.8,.9379;3.9022,.1143,-1.3444;4.7764,-.0068,.183; Gaussian 16 GINC-N7011 ZW519 K-TS--allene-fo_tight_redo ES64L-G16RevC.02 87 C1[X(C13H18)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;23;25;8;9;10;11;12;13;14;15;16;17;22;24;26;27;28;29;30;31/rA:31nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5092,-1.178,-.9492;-1.1701,.0012,-.0176;-1.5154,1.4522,-.3982;-2.9776,1.3475,.0999;-2.7657,-.1089,.5065;-2.9739,-1.2769,-.4578;-1.6022,-.2942,1.39;-.8639,-2.0541,-.7675;-1.415,-.9041,-2.0091;-1.4329,1.6222,-1.4808;-.8619,2.1804,.1131;-3.2608,2.0184,.9262;-3.7228,1.4548,-.6995;-3.7144,-1.0476,-1.2358;-3.266,-2.2233,.0244;-1.401,-1.308,1.75;-1.3932,.4869,2.1273;1.0425,.0232,-.0312;1.6089,1.1855,-.365;1.5654,-1.127,.3871;3.0032,1.2812,.2283;1.3149,1.7986,-1.221;3.0395,-1.3215,.0539;1.0796,-1.8019,1.0982;3.7652,.0173,-.2555;2.9701,1.3018,1.3303;3.5341,2.1876,-.1005;3.1962,-2.0286,-.7785;3.4944,-1.8,.9379;3.9022,.1143,-1.3444;4.7764,-.0068,.183; K-TS--allene-fo_tight_redo Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9542664.1.houk_pod_xgold.q/Gau-24744.chk" 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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 18 18 19 19 20 20 21 21 21 23 23 23 25 25 2 6 8 9 3 5 7 18 4 10 11 5 12 13 6 7 14 15 16 17 19 20 21 22 23 24 25 26 27 25 28 29 30 31 1.5406 1.5481 1.1032 1.0988 1.5393 1.6831 1.5017 2.2128 1.5482 1.099 1.1039 1.5268 1.1014 1.0982 1.5288 1.4726 1.0983 1.1016 1.0945 1.0943 1.3353 1.3309 1.5183 1.0932 1.5238 1.0941 1.5531 1.1027 1.1007 1.554 1.1033 1.1034 1.1018 1.1025 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 6 6 8 1 1 1 1 3 3 3 5 7 2 2 2 4 4 10 3 3 3 5 5 12 2 2 4 4 6 1 1 1 5 5 14 2 2 5 5 16 2 2 19 18 18 21 18 18 23 19 19 19 25 25 26 20 20 20 25 25 28 21 21 21 23 23 30 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 6 8 9 8 9 9 3 5 7 18 5 7 18 18 18 4 10 11 10 11 11 5 12 13 12 13 13 4 6 6 7 7 5 14 15 14 15 15 16 17 16 17 17 19 20 20 21 22 22 23 24 24 25 26 27 26 27 27 25 28 29 28 29 29 23 30 31 30 31 31 93.7369 112.3021 111.9448 116.7681 113.7858 107.8581 121.5052 85.9602 110.6683 102.9433 85.7549 110.6464 102.3213 161.9058 107.1854 93.9327 111.8771 111.9952 113.465 117.041 108.0448 91.0939 116.2942 113.5896 114.6407 112.4113 108.1839 89.2128 89.0081 122.812 112.918 112.9456 91.2939 113.5557 116.4091 112.2791 114.6072 108.0966 115.9475 115.8608 117.3303 117.7353 113.8572 115.7419 112.4759 131.6181 110.2864 124.7378 121.1711 114.937 124.2609 119.5306 106.1094 111.3571 112.2196 109.9552 109.8993 107.3153 112.665 112.5905 106.2026 109.6088 109.916 105.5422 114.2033 107.2965 110.1116 109.3112 109.2856 106.3197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 6 6 6 6 8 8 8 8 9 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 5 5 5 7 7 7 18 18 18 1 1 3 3 18 18 1 1 3 3 18 18 1 1 3 3 5 5 7 7 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 2 2 2 4 4 4 7 7 7 4 4 6 6 2 2 20 20 2 2 19 19 18 18 18 22 22 22 18 18 18 24 24 24 19 19 19 26 26 26 27 27 27 20 20 20 28 28 28 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 18 18 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 3 5 7 18 3 5 7 18 3 5 7 18 5 14 15 5 14 15 5 14 15 4 10 11 4 10 11 4 10 11 4 10 11 4 6 4 6 4 6 16 17 16 17 16 17 19 20 19 20 19 20 19 20 5 12 13 5 12 13 5 12 13 2 6 7 2 6 7 2 6 7 1 14 15 1 14 15 1 14 15 16 17 16 17 21 22 21 22 23 24 23 24 25 26 27 25 26 27 25 28 29 25 28 29 23 30 31 23 30 31 23 30 31 21 30 31 21 30 31 21 30 31 -82.7377 -0.226 49.5789 163.8291 156.2901 -121.1982 -71.3933 42.8569 34.7827 117.2944 167.0994 -78.6505 0.2483 115.3062 -118.1923 117.5639 -127.3782 -0.8767 -115.7319 -0.6739 125.8276 83.1845 -34.0547 -155.5341 0.5589 -116.6803 121.8403 -49.1412 -166.3804 72.1402 -163.063 79.6978 -41.7816 -122.6088 0.2284 -0.5654 122.2718 116.9378 -120.2249 42.1194 179.4879 179.7656 -42.8658 -69.4268 67.9417 125.6071 -58.4998 -1.1942 174.6989 -116.3162 59.5769 -117.6388 58.2543 -0.6145 117.7164 -115.7292 115.2987 -126.3704 0.1841 -117.7811 0.5498 127.1042 0.5607 -87.7512 53.1639 -119.1886 152.4995 -66.5855 116.7176 28.4057 169.3208 -0.2268 -116.4102 119.7516 88.1966 -27.9867 -151.825 -52.709 -168.8923 67.2694 178.2287 36.4049 -36.8997 -178.7235 155.0266 -46.8758 -19.8948 138.2027 164.2011 -28.7916 -20.7492 146.2582 54.8693 -64.7584 174.914 -104.1369 136.2353 15.9078 20.0213 -104.5652 140.4032 -147.6478 87.7657 -27.2659 -53.6727 67.6403 -177.0543 66.8674 -171.8197 -56.5143 -175.2166 -53.9037 61.4018 17.0655 -103.1273 140.8921 143.2714 23.0785 -92.902 -101.1586 138.6486 22.6681 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01864 0.00108 0.00134 0.00208 0.00303 0.00451 0.00551 0.00700 0.00860 0.01066 0.01489 0.01717 0.01781 0.01826 0.01991 0.02322 0.02784 0.03165 0.03192 0.03226 0.03353 0.03731 0.03898 0.04014 0.04160 0.04185 0.04193 0.04328 0.04425 0.04448 0.04722 0.04847 0.05105 0.05125 0.05443 0.05714 0.06051 0.06293 0.06577 0.06649 0.07142 0.07510 0.07711 0.07994 0.08546 0.09131 0.09589 0.10024 0.10247 0.10585 0.12371 0.13247 0.14399 0.15077 0.18848 0.20842 0.21983 0.22754 0.22928 0.23291 0.24049 0.25622 0.25835 0.27720 0.29337 0.30388 0.30800 0.33134 0.33388 0.33499 0.33557 0.33669 0.33764 0.33794 0.33855 0.34001 0.34264 0.34454 0.34531 0.34672 0.34760 0.35620 0.35718 0.35860 0.36115 0.57071 0.58466 R8 R6 D9 D43 D23 1 0.82641 -0.23262 -0.12451 0.12222 0.12132 D40 D1 D5 D22 D30 Angle between quadratic step and forces= 90.00 degrees. 1 2 0.00000210 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.91131 2.92547 2.08476 2.07638 2.90883 3.18052 2.83786 4.18154 2.92574 2.07687 2.08614 2.88532 2.08144 2.07524 2.88907 2.78289 2.07548 2.08179 2.06836 2.06792 2.52344 2.51503 2.86911 2.06584 2.87950 2.06760 2.93495 2.08373 2.08006 2.93655 2.08497 2.08508 2.08202 2.08342 1.63602 1.96004 1.95380 2.03799 1.98594 1.88248 2.12067 1.50029 1.93153 1.79670 1.49671 1.93114 1.78584 2.82579 1.87074 1.63943 1.95262 1.95468 1.98034 2.04275 1.88574 1.58989 2.02972 1.98251 2.00086 1.96195 1.88817 1.55706 1.55348 2.14347 1.97079 1.97127 1.59338 1.98192 2.03172 1.95964 2.00027 1.88664 2.02367 2.02215 2.04780 2.05487 1.98718 2.02008 1.96308 2.29717 1.92486 2.17708 2.11483 2.00603 2.16876 2.08620 1.85196 1.94355 1.95860 1.91908 1.91811 1.87300 1.96637 1.96507 1.85359 1.91303 1.91840 1.84206 1.99322 1.87268 1.92181 1.90784 1.90739 1.85563 -1.44405 -0.00395 0.86532 2.85936 2.72778 -2.11531 -1.24605 0.74799 0.60707 2.04717 2.91643 -1.37271 0.00433 2.01247 -2.06284 2.05188 -2.22317 -0.01530 -2.01990 -0.01176 2.19611 1.45184 -0.59437 -2.71458 0.00975 -2.03646 2.12651 -0.85768 -2.90388 1.25908 -2.84599 1.39099 -0.72923 -2.13993 0.00399 -0.00987 2.13405 2.04095 -2.09832 0.73512 3.13266 3.13750 -0.74815 -1.21173 1.18581 2.19226 -1.02101 -0.02084 3.04907 -2.03010 1.03981 -2.05318 1.01673 -0.01072 2.05454 -2.01985 2.01234 -2.20558 0.00321 -2.05567 0.00960 2.21839 0.00979 -1.53155 0.92788 -2.08023 2.66162 -1.16214 2.03711 0.49577 2.95520 -0.00396 -2.03174 2.09006 1.53932 -0.48846 -2.64985 -0.91995 -2.94773 1.17407 3.11068 0.63538 -0.64402 -3.11931 2.70573 -0.81814 -0.34723 2.41209 2.86585 -0.50251 -0.36214 2.55269 0.95765 -1.13025 3.05283 -1.81753 2.37776 0.27764 0.34944 -1.82501 2.45050 -2.57694 1.53180 -0.47588 -0.93676 1.18055 -3.09018 1.16706 -2.99882 -0.98636 -3.05811 -0.94080 1.07166 0.29785 -1.79991 2.45903 2.50056 0.40280 -1.62145 -1.76555 2.41987 0.39563 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.91131 2.92547 2.08476 2.07638 2.90883 3.18052 2.83786 4.18154 2.92574 2.07687 2.08614 2.88532 2.08144 2.07524 2.88907 2.78289 2.07548 2.08179 2.06836 2.06792 2.52344 2.51503 2.86911 2.06584 2.87950 2.06760 2.93495 2.08373 2.08006 2.93655 2.08497 2.08508 2.08202 2.08342 1.63602 1.96004 1.95380 2.03799 1.98594 1.88248 2.12067 1.50029 1.93153 1.79670 1.49671 1.93114 1.78584 2.82579 1.87074 1.63943 1.95262 1.95468 1.98034 2.04275 1.88574 1.58989 2.02972 1.98251 2.00086 1.96195 1.88817 1.55706 1.55349 2.14347 1.97079 1.97127 1.59338 1.98192 2.03172 1.95964 2.00027 1.88664 2.02367 2.02215 2.04780 2.05487 1.98718 2.02008 1.96308 2.29717 1.92486 2.17708 2.11483 2.00603 2.16876 2.08620 1.85196 1.94355 1.95860 1.91908 1.91811 1.87300 1.96637 1.96507 1.85359 1.91303 1.91840 1.84206 1.99322 1.87268 1.92181 1.90784 1.90739 1.85563 -1.44405 -0.00395 0.86532 2.85936 2.72778 -2.11531 -1.24605 0.74799 0.60707 2.04717 2.91643 -1.37271 0.00433 2.01247 -2.06284 2.05188 -2.22317 -0.01530 -2.01990 -0.01176 2.19611 1.45184 -0.59437 -2.71458 0.00975 -2.03646 2.12651 -0.85768 -2.90389 1.25908 -2.84599 1.39099 -0.72923 -2.13993 0.00399 -0.00987 2.13405 2.04095 -2.09832 0.73512 3.13266 3.13750 -0.74815 -1.21173 1.18581 2.19226 -1.02101 -0.02084 3.04907 -2.03010 1.03982 -2.05318 1.01673 -0.01072 2.05454 -2.01985 2.01234 -2.20558 0.00321 -2.05567 0.00960 2.21839 0.00979 -1.53155 0.92788 -2.08023 2.66162 -1.16214 2.03711 0.49577 2.95520 -0.00396 -2.03174 2.09006 1.53932 -0.48846 -2.64985 -0.91995 -2.94773 1.17407 3.11068 0.63538 -0.64402 -3.11931 2.70573 -0.81814 -0.34723 2.41209 2.86585 -0.50251 -0.36214 2.55269 0.95765 -1.13025 3.05283 -1.81753 2.37776 0.27764 0.34944 -1.82501 2.45050 -2.57694 1.53180 -0.47588 -0.93677 1.18055 -3.09018 1.16706 -2.99882 -0.98636 -3.05811 -0.94080 1.07166 0.29785 -1.79991 2.45903 2.50056 0.40280 -1.62145 -1.76555 2.41987 0.39563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000009 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -9.480681e-14 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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 18 18 19 19 20 20 21 21 21 23 23 23 25 25 2 6 8 9 3 5 7 18 4 10 11 5 12 13 6 7 14 15 16 17 19 20 21 22 23 24 25 26 27 25 28 29 30 31 1.5406 1.5481 1.1032 1.0988 1.5393 1.6831 1.5017 2.2128 1.5482 1.099 1.1039 1.5268 1.1014 1.0982 1.5288 1.4726 1.0983 1.1016 1.0945 1.0943 1.3353 1.3309 1.5183 1.0932 1.5238 1.0941 1.5531 1.1027 1.1007 1.554 1.1033 1.1034 1.1018 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 6 6 8 1 1 1 1 3 3 3 5 7 2 2 2 4 4 10 3 3 3 5 5 12 2 2 4 4 6 1 1 1 5 5 14 2 2 5 5 16 2 2 19 18 18 21 18 18 23 19 19 19 25 25 26 20 20 20 25 25 28 21 21 21 23 23 30 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 6 8 9 8 9 9 3 5 7 18 5 7 18 18 18 4 10 11 10 11 11 5 12 13 12 13 13 4 6 6 7 7 5 14 15 14 15 15 16 17 16 17 17 19 20 20 21 22 22 23 24 24 25 26 27 26 27 27 25 28 29 28 29 29 23 30 31 30 31 31 93.7369 112.3021 111.9448 116.7681 113.7858 107.8581 121.5052 85.9602 110.6683 102.9433 85.7549 110.6464 102.3213 161.9058 107.1854 93.9327 111.8771 111.9952 113.465 117.041 108.0448 91.0939 116.2942 113.5896 114.6407 112.4113 108.1839 89.2128 89.0081 122.812 112.918 112.9456 91.2939 113.5557 116.4091 112.2791 114.6072 108.0966 115.9475 115.8608 117.3303 117.7353 113.8572 115.7419 112.4759 131.6181 110.2864 124.7378 121.1711 114.937 124.2609 119.5306 106.1094 111.3571 112.2196 109.9552 109.8993 107.3153 112.665 112.5905 106.2026 109.6088 109.916 105.5422 114.2033 107.2965 110.1116 109.3112 109.2856 106.3197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 6 6 6 6 8 8 8 8 9 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 5 5 5 7 7 7 18 18 18 1 1 3 3 18 18 1 1 3 3 18 18 1 1 3 3 5 5 7 7 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 2 2 2 4 4 4 7 7 7 4 4 6 6 2 2 20 20 2 2 19 19 18 18 18 22 22 22 18 18 18 24 24 24 19 19 19 26 26 26 27 27 27 20 20 20 28 28 28 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 18 18 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 3 5 7 18 3 5 7 18 3 5 7 18 5 14 15 5 14 15 5 14 15 4 10 11 4 10 11 4 10 11 4 10 11 4 6 4 6 4 6 16 17 16 17 16 17 19 20 19 20 19 20 19 20 5 12 13 5 12 13 5 12 13 2 6 7 2 6 7 2 6 7 1 14 15 1 14 15 1 14 15 16 17 16 17 21 22 21 22 23 24 23 24 25 26 27 25 26 27 25 28 29 25 28 29 23 30 31 23 30 31 23 30 31 21 30 31 21 30 31 21 30 -82.7377 -0.226 49.5789 163.8291 156.2901 -121.1982 -71.3933 42.8569 34.7827 117.2944 167.0994 -78.6505 0.2483 115.3062 -118.1923 117.5639 -127.3782 -0.8767 -115.7319 -0.6739 125.8276 83.1845 -34.0547 -155.5341 0.5589 -116.6803 121.8403 -49.1412 -166.3804 72.1402 -163.063 79.6978 -41.7816 -122.6088 0.2284 -0.5654 122.2718 116.9378 -120.2249 42.1194 179.4879 179.7656 -42.8658 -69.4268 67.9417 125.6071 -58.4998 -1.1942 174.6989 -116.3162 59.5769 -117.6388 58.2543 -0.6145 117.7164 -115.7292 115.2987 -126.3704 0.1841 -117.7811 0.5498 127.1042 0.5607 -87.7512 53.1639 -119.1886 152.4995 -66.5855 116.7176 28.4057 169.3208 -0.2268 -116.4102 119.7516 88.1966 -27.9867 -151.825 -52.709 -168.8923 67.2694 178.2287 36.4049 -36.8997 -178.7235 155.0266 -46.8758 -19.8948 138.2027 164.2011 -28.7916 -20.7492 146.2582 54.8693 -64.7584 174.914 -104.1369 136.2353 15.9078 20.0213 -104.5652 140.4032 -147.6478 87.7657 -27.2659 -53.6727 67.6403 -177.0543 66.8674 -171.8197 -56.5143 -175.2166 -53.9037 61.4018 17.0655 -103.1273 140.8921 143.2714 23.0785 -92.902 -101.1586 138.6486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 285 A 272 A 272 451 285 48 48 790.7535068382 31 31 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0242248414 0.000000 1.540601 0.000000 2.687258 1.539287 0.000000 3.103986 2.256842 1.548236 0.000000 2.200182 1.683059 2.195119 1.526846 0.000000 1.548094 2.254091 3.094929 2.682986 1.528830 0.000000 2.502364 1.501731 2.500946 2.500227 1.472644 2.502292 0.000000 1.103205 2.209180 3.585363 4.097678 3.003970 2.269810 2.880535 0.000000 1.098773 2.201357 2.856117 3.458241 2.963982 2.230692 3.458520 1.779836 0.000000 2.851243 2.199548 1.099034 2.227105 2.953366 3.438921 3.455847 3.787892 2.581063 0.000000 3.581363 2.204754 1.103939 2.273715 3.003295 4.091332 2.881290 4.325107 3.784707 1.782751 0.000000 4.099063 3.054661 2.262975 1.101449 2.224135 3.585650 2.883417 5.019903 4.534819 3.048240 2.538059 0.000000 3.448809 3.015751 2.227962 1.098170 2.194484 2.842849 3.452859 4.526697 3.550507 2.425330 3.061309 1.781604 0.000000 2.227520 3.009569 3.433109 2.839638 2.194709 1.098298 3.453091 3.058999 2.430202 3.520399 4.513984 3.778996 2.559303 0.000000 2.264349 3.056666 4.093000 3.583245 2.225651 1.101636 2.890451 2.534985 3.049971 4.518238 5.017987 4.336553 3.776462 1.780875 0.000000 2.704522 2.211688 3.499464 3.501474 2.201530 2.710923 1.094527 2.680113 3.780803 4.361829 3.890874 3.899077 4.361714 3.786099 2.700680 0.000000 3.500103 2.210495 2.706422 2.713225 2.205930 3.506072 1.094298 3.888099 4.364176 3.782759 2.684586 2.697453 3.788858 4.365058 3.908370 1.834216 0.000000 2.965971 2.212778 2.952875 4.234647 3.848272 4.243084 3.019146 2.914082 3.288083 3.284236 2.881205 4.839022 5.020474 5.022536 4.859398 3.303874 3.287391 0.000000 3.956013 3.040756 3.135823 4.612839 4.644586 5.203269 3.947251 4.095353 4.026610 3.269344 2.706211 5.106366 5.349042 5.838026 5.961285 4.444134 3.963856 1.335345 0.000000 3.352838 2.986532 4.093864 5.181128 4.450743 4.619651 3.425360 2.845021 3.830694 4.476298 4.111660 5.785865 5.984317 5.524124 4.967506 3.269494 3.792907 1.330897 2.432106 0.000000 5.272191 4.372092 4.564972 5.982503 5.940524 6.537583 5.004107 5.202938 5.413134 4.766175 3.970004 6.345688 6.791946 7.258977 7.185167 5.330711 4.854377 2.343961 1.518270 2.809279 0.000000 4.112121 3.294576 2.967759 4.513719 4.824322 5.332447 4.439218 4.449302 3.921492 2.765724 2.581542 5.059229 5.076340 5.778836 6.221911 5.084685 4.501717 2.154501 1.093198 3.347810 2.284382 0.000000 4.660203 4.413065 5.352024 6.582601 5.947731 6.035261 4.938223 4.055603 4.926711 5.569849 5.242876 7.183970 7.348797 6.881345 6.369767 4.753404 5.217085 2.408987 2.916655 1.523765 2.608804 3.786072 0.000000 3.359067 3.091495 4.422910 5.232248 4.243009 4.373508 3.090438 2.705881 4.084681 4.968806 4.538594 5.784802 6.074709 5.385067 4.496151 2.611950 3.523172 2.146609 3.368332 1.094124 3.736651 4.289255 2.272100 0.000000 5.452417 4.941007 5.473840 6.881861 6.576374 6.865165 5.622593 5.097173 5.545971 5.576460 5.121004 7.400316 7.637649 7.618286 7.384895 5.698057 5.701479 2.731853 2.454766 2.561545 1.553110 3.179401 1.553956 3.514877 0.000000 5.604478 4.544203 4.809336 6.073805 5.963937 6.721474 4.843252 5.510269 5.936930 5.233712 4.115582 6.284976 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AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;23;25;8;9;10;11;12;13;14;15;16;17;22;24;26;27;28;29;30;31/rA:31nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5092,-1.178,-.9492;-1.1701,.0012,-.0176;-1.5154,1.4522,-.3982;-2.9776,1.3475,.0998;-2.7657,-.1089,.5064;-2.9739,-1.2769,-.4578;-1.6022,-.2942,1.39;-.8639,-2.0541,-.7675;-1.415,-.9041,-2.0092;-1.4329,1.6222,-1.4808;-.8619,2.1804,.1131;-3.2608,2.0184,.9262;-3.7228,1.4548,-.6995;-3.7144,-1.0476,-1.2358;-3.266,-2.2233,.0244;-1.401,-1.308,1.75;-1.3932,.4869,2.1273;1.0425,.0232,-.0312;1.6089,1.1855,-.365;1.5654,-1.127,.3871;3.0032,1.2812,.2283;1.3149,1.7986,-1.221;3.0395,-1.3215,.0539;1.0796,-1.8019,1.0982;3.7652,.0173,-.2555;2.9701,1.3018,1.3303;3.5341,2.1876,-.1005;3.1962,-2.0286,-.7785;3.4944,-1.8,.9379;3.9022,.1143,-1.3444;4.7764,-.0068,.183; 1.8290866 0.4657653 0.4149656 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 284 284 284 284 284 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -505.477199940432 -505.477199940 1 0.0000 4.993267981821e+02 -2.749019936218e+03 9.534866560987e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221055586 LenY= 3220973920 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.0000 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9330 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2780643402. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 2.69D+02 8.96D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 3.76D+01 5.77D-01. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 1.02D+00 1.21D-01. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 1.24D-02 1.06D-02. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 9.10D-05 8.21D-04. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 4.81D-07 4.98D-05. 85 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 1.99D-09 2.59D-06. 20 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 8.81D-12 3.66D-07. 4 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 5.72D-14 4.74D-08. 2 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 8.64D-16 8.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 669 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.10 Bohr**3. 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