Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0134,-.4309,1.9965;-.6554,-1.6602,1.8632;-.9286,.522,2.4803;1.0138,-.5934,2.9789;.5451,.0474,.7472;1.299,-.5049,.4295;2.4973,-.0572,-2.9495;-3.9917,-.8328,2.3854;-.1424,-4.807,-1.2852;1.1403,3.1699,.907;2.6224,.9523,-3.1045;1.6664,1.3564,-3.2638;3.6417,2.0027,-1.0435;4.1361,1.3254,-.5448;3.0224,1.3683,-2.2486;2.9439,2.2856,-.4111;-.1857,-4.0817,-.6527;-1.0648,-4.1678,-.2039;-3.5971,-.3,1.6871;-2.7343,-.0287,2.0295;1.8398,2.4935,.9518;1.3622,1.6396,.8796;-.4854,4.0504,.5902;-1.2386,3.8556,1.2048;-.6531,4.9202,.2145;-4.4382,2.1692,.6502;-4.1211,1.997,-.2549;-4.3274,1.3046,1.0836;2.6046,-1.5011,-.0647;2.4777,-2.3591,.4032;3.4201,-1.0729,.2753;4.6523,.0521,.7469;5.554,-.2243,.9374;4.3121,.4832,1.5671;-2.6017,-4.0902,.51;-2.9535,-3.2949,.0569;-2.4067,-3.7834,1.4015;-2.4806,3.3026,2.1793;-2.0751,2.5145,2.5555;-3.1801,2.9495,1.5818;3.4892,1.2877,2.8614;2.8639,.6113,3.1454;2.941,1.8826,2.316;-1.4258,-.1428,-4.0182;-2.1697,.31,-3.601;-1.1166,-.75,-3.3249;2.2608,-1.5241,-2.6907;2.4654,-1.5918,-1.7235;1.2971,-1.6123,-2.7173;1.9532,-3.857,1.0825;1.5717,-3.5998,1.9274;1.1808,-4.0131,.5012;-3.3132,-1.6898,-.7171;-2.4037,-1.5955,-1.0541;-3.3354,-1.1962,.1253;-.8242,1.9404,-1.0476;-.733,2.7604,-.507;-.4148,1.241,-.5113;-3.3571,1.2534,-1.8504;-3.4719,.332,-1.5838;-2.4535,1.4837,-1.5489;.3423,1.8839,-3.4732;-.2233,1.1568,-3.8201;-.0246,2.0208,-2.5679;-.6468,-1.6441,-1.7317;-.4303,-2.5512,-1.4091;-.2822,-1.0499,-1.0632; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3433.2110041575 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.977e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.064 sec Total time needed 0.122 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0134,-.4309,1.9965;-.6554,-1.6602,1.8632;-.9286,.522,2.4803;1.0138,-.5934,2.9789;.5451,.0474,.7472;1.299,-.5049,.4295;2.4973,-.0572,-2.9495;-3.9917,-.8328,2.3854;-.1424,-4.807,-1.2852;1.1403,3.1699,.907;2.6224,.9523,-3.1045;1.6664,1.3564,-3.2638;3.6417,2.0027,-1.0435;4.1361,1.3254,-.5448;3.0224,1.3683,-2.2486;2.9439,2.2856,-.4111;-.1857,-4.0817,-.6527;-1.0648,-4.1678,-.2039;-3.5971,-.3,1.6871;-2.7343,-.0287,2.0295;1.8398,2.4935,.9518;1.3622,1.6396,.8796;-.4854,4.0504,.5902;-1.2386,3.8556,1.2048;-.6531,4.9202,.2145;-4.4382,2.1692,.6502;-4.1211,1.997,-.2549;-4.3274,1.3046,1.0836;2.6046,-1.5011,-.0647;2.4777,-2.3591,.4032;3.4201,-1.0729,.2753;4.6523,.0521,.7469;5.554,-.2243,.9374;4.3121,.4832,1.5671;-2.6017,-4.0902,.51;-2.9535,-3.2949,.0569;-2.4067,-3.7834,1.4015;-2.4806,3.3026,2.1793;-2.0751,2.5145,2.5555;-3.1801,2.9495,1.5818;3.4892,1.2877,2.8614;2.8639,.6113,3.1454;2.941,1.8826,2.316;-1.4258,-.1428,-4.0182;-2.1697,.31,-3.601;-1.1166,-.75,-3.3249;2.2608,-1.5241,-2.6907;2.4654,-1.5918,-1.7235;1.2971,-1.6123,-2.7173;1.9532,-3.857,1.0825;1.5717,-3.5998,1.9274;1.1808,-4.0131,.5012;-3.3132,-1.6898,-.7171;-2.4037,-1.5955,-1.0541;-3.3354,-1.1962,.1253;-.8242,1.9404,-1.0476;-.733,2.7604,-.507;-.4148,1.241,-.5113;-3.3571,1.2534,-1.8504;-3.4719,.332,-1.5838;-2.4535,1.4837,-1.5489;.3423,1.8839,-3.4732;-.2233,1.1568,-3.8201;-.0246,2.0208,-2.5679;-.6468,-1.6441,-1.7317;-.4303,-2.5512,-1.4091;-.2822,-1.0499,-1.0632; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 4684 GEPOL Volume 2731.7772 GEPOL Surface-area 1970.1717 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.6s -1926.11546734 3433.21100416 -5359.32647150 -9509.04046720 4149.71399570 -0.14514733 -3839.99206404 1913.87659671 2.00639481 120.999726050142 120.999726050142 241.999452100284 -124.371196462117 -10.909702807945 -135.280899270062 0 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 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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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 4.3192 9.4181 9.4239 9.4162 8.7983 0.5092 0.5018 0.5217 0.5256 0.5320 8.9223 0.4955 8.9331 0.5355 0.4964 0.5315 8.8936 0.5248 8.8783 0.5155 8.9304 0.5220 8.9025 0.5248 0.5284 8.9322 0.5544 0.5442 8.9385 0.5281 0.5250 8.8958 0.5269 0.5305 8.9038 0.5430 0.5395 8.9184 0.5481 0.5414 8.9085 0.5411 0.5384 8.9087 0.5557 0.5350 8.9198 0.5234 0.5426 8.9081 0.5368 0.5335 8.9299 0.5458 0.5388 8.9240 0.5270 0.5250 8.9190 0.5602 0.5372 8.9409 0.5371 0.5287 8.9026 0.5239 0.5375 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9205 0.8318 0.9037 0.9138 0.6122 0.1300 0.1506 0.5402 0.2384 0.7559 0.7581 0.6889 0.1087 0.5094 0.5366 0.2591 0.6880 0.2343 0.6595 0.1159 0.1456 0.6227 0.1290 0.1542 0.1728 0.6831 0.1078 0.1231 0.6450 0.1164 0.6215 0.7603 0.1599 0.1742 0.7021 0.7016 0.1635 0.1238 0.6337 0.6446 0.1587 0.1658 0.1468 0.7595 0.6358 0.1655 0.6702 0.7685 0.1455 0.7569 0.6556 0.7453 0.6912 0.7459 0.7021 0.1518 0.6362 0.7278 0.7669 0.6736 0.6858 0.6793 0.1221 0.6369 0.6892 0.1341 0.1480 0.7369 0.6688 0.6611 0.6513 0.6370 0.7213 0 1 0 2 0 3 0 4 4 5 4 21 5 28 6 10 6 46 7 18 8 16 9 20 9 22 10 11 10 14 11 61 12 13 12 14 12 15 13 31 15 20 16 17 16 51 16 65 17 34 18 19 18 27 18 54 20 21 20 42 22 23 22 24 22 56 23 37 25 26 25 27 25 39 26 58 28 29 28 30 28 47 29 49 30 31 31 32 31 33 33 40 34 35 34 36 35 52 37 38 37 39 40 41 40 42 43 44 43 45 43 62 46 47 46 48 49 50 49 51 52 53 52 54 53 64 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035829488 -1925.909649170426 0.79582 0.28136 1.07718 3.24116 -5.27698 -2.03583 -19.70119 20.95699 1.25580 2.62335 6.66801 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0133,-.4327,1.9977;-.6528,-1.6631,1.8638;-.9306,.5178,2.4829;1.0158,-.5943,2.9791;.5437,.0487,.749;1.2982,-.5028,.4299;2.4994,-.0568,-2.9494;-3.9944,-.833,2.3849;-.1415,-4.8067,-1.2869;1.1407,3.1709,.9066;2.6233,.9526,-3.1056;1.6667,1.3552,-3.266;3.6432,2.0026,-1.0442;4.1358,1.3246,-.5446;3.0215,1.37,-2.2492;2.9459,2.2875,-.4122;-.1854,-4.0823,-.6535;-1.0644,-4.1699,-.2048;-3.6002,-.2987,1.6875;-2.7373,-.0279,2.0304;1.8401,2.4943,.9509;1.3617,1.6413,.8822;-.4848,4.0524,.5905;-1.2397,3.8579,1.2033;-.6534,4.9215,.2134;-4.4378,2.1694,.6492;-4.1199,1.9963,-.2553;-4.3298,1.3053,1.0842;2.6046,-1.4999,-.0646;2.477,-2.3577,.4039;3.4202,-1.0714,.2756;4.6524,.0531,.7462;5.554,-.2245,.9359;4.3121,.4784,1.5689;-2.6011,-4.0915,.5081;-2.9514,-3.2936,.0596;-2.4072,-3.7892,1.4014;-2.4798,3.3039,2.1788;-2.0744,2.5153,2.5541;-3.1803,2.9515,1.5823;3.4907,1.2889,2.8611;2.8665,.6124,3.1475;2.9408,1.8826,2.3166;-1.4256,-.1431,-4.0181;-2.1702,.309,-3.6011;-1.1165,-.7505,-3.3249;2.2649,-1.5247,-2.6923;2.4649,-1.5923,-1.7239;1.3015,-1.6155,-2.7236;1.9532,-3.8561,1.0824;1.5697,-3.6007,1.9272;1.1815,-4.0133,.5001;-3.3152,-1.6906,-.7164;-2.4051,-1.5951,-1.0526;-3.3379,-1.1972,.1265;-.8239,1.9408,-1.048;-.7327,2.7605,-.5074;-.4151,1.2411,-.512;-3.3566,1.2535,-1.8508;-3.4702,.3319,-1.5836;-2.4528,1.4838,-1.5484;.3423,1.8834,-3.4719;-.2243,1.1566,-3.8179;-.0237,2.0204,-2.566;-.6529,-1.6436,-1.7291;-.4317,-2.5501,-1.4083;-.2826,-1.0486,-1.0644; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3432.5743644925 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.979e-02 Time for diagonalization 0.056 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.051 sec Total time needed 0.108 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0133,-.4327,1.9977;-.6528,-1.6631,1.8638;-.9306,.5178,2.4829;1.0158,-.5943,2.9791;.5437,.0487,.749;1.2982,-.5028,.4299;2.4994,-.0568,-2.9494;-3.9944,-.833,2.3849;-.1415,-4.8067,-1.2869;1.1407,3.1709,.9066;2.6233,.9526,-3.1056;1.6667,1.3552,-3.266;3.6432,2.0026,-1.0442;4.1358,1.3246,-.5446;3.0215,1.37,-2.2492;2.9459,2.2875,-.4122;-.1854,-4.0823,-.6535;-1.0644,-4.1699,-.2048;-3.6002,-.2987,1.6875;-2.7373,-.0279,2.0304;1.8401,2.4943,.9509;1.3617,1.6413,.8822;-.4848,4.0524,.5905;-1.2397,3.8579,1.2033;-.6534,4.9215,.2134;-4.4378,2.1694,.6492;-4.1199,1.9963,-.2553;-4.3298,1.3053,1.0842;2.6046,-1.4999,-.0646;2.477,-2.3577,.4039;3.4202,-1.0714,.2756;4.6524,.0531,.7462;5.554,-.2245,.9359;4.3121,.4784,1.5689;-2.6011,-4.0915,.5081;-2.9514,-3.2936,.0596;-2.4072,-3.7892,1.4014;-2.4798,3.3039,2.1788;-2.0744,2.5153,2.5541;-3.1803,2.9515,1.5823;3.4907,1.2889,2.8611;2.8665,.6124,3.1475;2.9408,1.8826,2.3166;-1.4256,-.1431,-4.0181;-2.1702,.309,-3.6011;-1.1165,-.7505,-3.3249;2.2649,-1.5247,-2.6923;2.4649,-1.5923,-1.7239;1.3015,-1.6155,-2.7236;1.9532,-3.8561,1.0824;1.5697,-3.6007,1.9272;1.1815,-4.0133,.5001;-3.3152,-1.6906,-.7164;-2.4051,-1.5951,-1.0526;-3.3379,-1.1972,.1265;-.8239,1.9408,-1.048;-.7327,2.7605,-.5074;-.4151,1.2411,-.512;-3.3566,1.2535,-1.8508;-3.4702,.3319,-1.5836;-2.4528,1.4838,-1.5484;.3423,1.8834,-3.4719;-.2243,1.1566,-3.8179;-.0237,2.0204,-2.566;-.6529,-1.6436,-1.7291;-.4317,-2.5501,-1.4083;-.2826,-1.0486,-1.0644; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 4690 GEPOL Volume 2731.8060 GEPOL Surface-area 1970.9384 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.6s -1926.11531011 3432.57436449 -5358.68967460 -9507.77725315 4149.08757855 -0.14530980 -3839.98556003 1913.87024993 2.00639806 120.999731653323 120.999731653323 241.999463306647 -124.370569067600 -10.909551080034 -135.280120147634 0 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 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AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0133,-.436,2.0006;-.6483,-1.6681,1.8654;-.9338,.5104,2.4885;1.0194,-.5963,2.9803;.5413,.0509,.7529;1.2956,-.4996,.431;2.5023,-.0564,-2.9542;-4.0011,-.8326,2.3851;-.1391,-4.807,-1.2907;1.1417,3.1738,.9065;2.6249,.9535,-3.1076;1.6672,1.3561,-3.2613;3.6455,2.0024,-1.0451;4.1366,1.3248,-.5429;3.0258,1.3674,-2.2503;2.947,2.2883,-.4149;-.1843,-4.0839,-.656;-1.0632,-4.1737,-.2075;-3.6068,-.2967,1.6888;-2.7438,-.0266,2.033;1.8408,2.4969,.9522;1.3616,1.6455,.8807;-.4839,4.057,.5899;-1.2379,3.8627,1.2043;-.6559,4.9252,.2121;-4.4389,2.17,.6471;-4.1198,1.9964,-.2565;-4.3326,1.3071,1.0849;2.6031,-1.4979,-.0649;2.4749,-2.356,.4034;3.4185,-1.069,.2761;4.6512,.0521,.7454;5.5529,-.2262,.9338;4.3162,.4834,1.5665;-2.5992,-4.0962,.506;-2.9481,-3.2965,.0607;-2.4075,-3.797,1.4009;-2.4791,3.3071,2.1764;-2.0733,2.5187,2.5519;-3.1784,2.9537,1.5796;3.4931,1.2882,2.8637;2.868,.6119,3.1493;2.9444,1.882,2.3189;-1.425,-.1438,-4.0177;-2.1705,.3078,-3.6013;-1.1168,-.7518,-3.3246;2.2734,-1.5262,-2.6956;2.4677,-1.5909,-1.7256;1.311,-1.6217,-2.7335;1.9531,-3.8551,1.0813;1.5674,-3.6016,1.9261;1.1817,-4.013,.4986;-3.3184,-1.6937,-.713;-2.4074,-1.596,-1.0487;-3.3426,-1.1975,.1285;-.8231,1.9415,-1.0485;-.7327,2.7614,-.509;-.4151,1.2421,-.5118;-3.3555,1.2541,-1.8504;-3.4672,.332,-1.5831;-2.4506,1.4831,-1.5483;.3422,1.8817,-3.4693;-.2242,1.154,-3.8141;-.0247,2.0196,-2.5636;-.6642,-1.6418,-1.7245;-.4388,-2.5483,-1.4074;-.2874,-1.0475,-1.0632; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3431.1644958500 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.985e-02 Time for diagonalization 0.056 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.050 sec Total time needed 0.108 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0133,-.436,2.0006;-.6483,-1.6681,1.8654;-.9338,.5104,2.4885;1.0194,-.5963,2.9803;.5413,.0509,.7529;1.2956,-.4996,.431;2.5023,-.0564,-2.9542;-4.0011,-.8326,2.3851;-.1391,-4.807,-1.2907;1.1417,3.1738,.9065;2.6249,.9535,-3.1076;1.6672,1.3561,-3.2613;3.6455,2.0024,-1.0451;4.1366,1.3248,-.5429;3.0258,1.3674,-2.2503;2.947,2.2883,-.4149;-.1843,-4.0839,-.656;-1.0632,-4.1737,-.2075;-3.6068,-.2967,1.6888;-2.7438,-.0266,2.033;1.8408,2.4969,.9522;1.3616,1.6455,.8807;-.4839,4.057,.5899;-1.2379,3.8627,1.2043;-.6559,4.9252,.2121;-4.4389,2.17,.6471;-4.1198,1.9964,-.2565;-4.3326,1.3071,1.0849;2.6031,-1.4979,-.0649;2.4749,-2.356,.4034;3.4185,-1.069,.2761;4.6512,.0521,.7454;5.5529,-.2262,.9338;4.3162,.4834,1.5665;-2.5992,-4.0962,.506;-2.9481,-3.2965,.0607;-2.4075,-3.797,1.4009;-2.4791,3.3071,2.1764;-2.0733,2.5187,2.5519;-3.1784,2.9537,1.5796;3.4931,1.2882,2.8637;2.868,.6119,3.1493;2.9444,1.882,2.3189;-1.425,-.1438,-4.0177;-2.1705,.3078,-3.6013;-1.1168,-.7518,-3.3246;2.2734,-1.5262,-2.6956;2.4677,-1.5909,-1.7256;1.311,-1.6217,-2.7335;1.9531,-3.8551,1.0813;1.5674,-3.6016,1.9261;1.1817,-4.013,.4986;-3.3184,-1.6937,-.713;-2.4074,-1.596,-1.0487;-3.3426,-1.1975,.1285;-.8231,1.9415,-1.0485;-.7327,2.7614,-.509;-.4151,1.2421,-.5118;-3.3555,1.2541,-1.8504;-3.4672,.332,-1.5831;-2.4506,1.4831,-1.5483;.3422,1.8817,-3.4693;-.2242,1.154,-3.8141;-.0247,2.0196,-2.5636;-.6642,-1.6418,-1.7245;-.4388,-2.5483,-1.4074;-.2874,-1.0475,-1.0632; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 4691 GEPOL Volume 2732.1251 GEPOL Surface-area 1972.5486 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.7s -1926.11501220 3431.16449585 -5357.27950805 -9504.96647222 4147.68696417 -0.14567887 -3839.97744768 1913.86243548 2.00640202 120.999742492761 120.999742492761 241.999484985522 -124.369483446228 -10.909202113163 -135.278685559392 0 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 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44 43 45 43 62 46 47 46 48 49 50 49 51 52 53 52 54 53 64 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035779780 -1925.909673294969 0.78188 0.31263 1.09452 3.29583 -5.33417 -2.03834 -19.74819 20.97985 1.23166 2.62103 6.66213 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0131,-.4363,2.0009;-.6481,-1.6684,1.8655;-.9338,.5099,2.4895;1.0193,-.5971,2.9807;.5409,.0511,.7534;1.2945,-.4996,.4312;2.5049,-.0563,-2.9531;-4.0036,-.8316,2.3859;-.1385,-4.8076,-1.2921;1.1418,3.1751,.9068;2.626,.9534,-3.1079;1.6679,1.3544,-3.2642;3.6461,2.0024,-1.0454;4.1368,1.3242,-.5436;3.0249,1.3694,-2.2507;2.9481,2.2884,-.415;-.1835,-4.0846,-.6572;-1.0622,-4.1745,-.2083;-3.6085,-.2963,1.6896;-2.7456,-.0266,2.034;1.8412,2.4984,.9523;1.362,1.6466,.8828;-.4835,4.0589,.5896;-1.2384,3.8639,1.2027;-.6559,4.927,.2117;-4.4393,2.1705,.6463;-4.1204,1.9968,-.2574;-4.333,1.3077,1.0842;2.6023,-1.4972,-.0657;2.4745,-2.3552,.4028;3.4178,-1.0682,.2747;4.6509,.0528,.7443;5.5525,-.2261,.9326;4.3148,.4806,1.567;-2.5985,-4.0982,.5053;-2.9486,-3.2987,.0599;-2.4069,-3.7992,1.4002;-2.4787,3.3076,2.1756;-2.0732,2.5189,2.5507;-3.1786,2.9548,1.5792;3.4943,1.2886,2.8645;2.8692,.6125,3.1504;2.9454,1.8827,2.32;-1.4246,-.1441,-4.0169;-2.1702,.3075,-3.6009;-1.117,-.7522,-3.3236;2.2755,-1.5269,-2.6964;2.4688,-1.5916,-1.7263;1.3135,-1.6226,-2.7359;1.9532,-3.8548,1.0804;1.5673,-3.6014,1.925;1.1818,-4.0129,.4977;-3.3192,-1.6943,-.7117;-2.4081,-1.5968,-1.0473;-3.3434,-1.1987,.13;-.8231,1.9419,-1.0477;-.7326,2.7623,-.5091;-.4154,1.2429,-.5101;-3.3546,1.2538,-1.8507;-3.4663,.332,-1.5824;-2.4503,1.4836,-1.5478;.3427,1.8807,-3.4678;-.2245,1.1539,-3.8133;-.0237,2.0178,-2.5616;-.6675,-1.6414,-1.7229;-.4408,-2.5478,-1.4072;-.2899,-1.0473,-1.0619; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3430.8411559964 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.985e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.051 sec Total time needed 0.109 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0131,-.4363,2.0009;-.6481,-1.6684,1.8655;-.9338,.5099,2.4895;1.0193,-.5971,2.9807;.5409,.0511,.7534;1.2945,-.4996,.4312;2.5049,-.0563,-2.9531;-4.0036,-.8316,2.3859;-.1385,-4.8076,-1.2921;1.1418,3.1751,.9068;2.626,.9534,-3.1079;1.6679,1.3544,-3.2642;3.6461,2.0024,-1.0454;4.1368,1.3242,-.5436;3.0249,1.3694,-2.2507;2.9481,2.2884,-.415;-.1835,-4.0846,-.6572;-1.0622,-4.1745,-.2083;-3.6085,-.2963,1.6896;-2.7456,-.0266,2.034;1.8412,2.4984,.9523;1.362,1.6466,.8828;-.4835,4.0589,.5896;-1.2384,3.8639,1.2027;-.6559,4.927,.2117;-4.4393,2.1705,.6463;-4.1204,1.9968,-.2574;-4.333,1.3077,1.0842;2.6023,-1.4972,-.0657;2.4745,-2.3552,.4028;3.4178,-1.0682,.2747;4.6509,.0528,.7443;5.5525,-.2261,.9326;4.3148,.4806,1.567;-2.5985,-4.0982,.5053;-2.9486,-3.2987,.0599;-2.4069,-3.7992,1.4002;-2.4787,3.3076,2.1756;-2.0732,2.5189,2.5507;-3.1786,2.9548,1.5792;3.4943,1.2886,2.8645;2.8692,.6125,3.1504;2.9454,1.8827,2.32;-1.4246,-.1441,-4.0169;-2.1702,.3075,-3.6009;-1.117,-.7522,-3.3236;2.2755,-1.5269,-2.6964;2.4688,-1.5916,-1.7263;1.3135,-1.6226,-2.7359;1.9532,-3.8548,1.0804;1.5673,-3.6014,1.925;1.1818,-4.0129,.4977;-3.3192,-1.6943,-.7117;-2.4081,-1.5968,-1.0473;-3.3434,-1.1987,.13;-.8231,1.9419,-1.0477;-.7326,2.7623,-.5091;-.4154,1.2429,-.5101;-3.3546,1.2538,-1.8507;-3.4663,.332,-1.5824;-2.4503,1.4836,-1.5478;.3427,1.8807,-3.4678;-.2245,1.1539,-3.8133;-.0237,2.0178,-2.5616;-.6675,-1.6414,-1.7229;-.4408,-2.5478,-1.4072;-.2899,-1.0473,-1.0619; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 4691 GEPOL Volume 2732.1580 GEPOL Surface-area 1972.9858 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.7s -1926.11498182 3430.84115600 -5356.95613782 -9504.32806494 4147.37192712 -0.14563946 -3839.98103242 1913.86605060 2.00640010 120.999744266960 120.999744266960 241.999488533920 -124.369659823609 -10.909140760816 -135.278800584426 0 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 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52 53 52 54 53 64 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035771031 -1925.909731448255 0.77821 0.31438 1.09260 3.29680 -5.33815 -2.04135 -19.75387 20.98282 1.22894 2.62130 6.66281 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0126,-.4359,2.0015;-.6471,-1.6686,1.8657;-.9342,.5094,2.4916;1.0192,-.5962,2.9811;.5391,.0521,.7538;1.2919,-.4985,.4312;2.5089,-.0558,-2.9552;-4.0086,-.8304,2.3878;-.1362,-4.8083,-1.296;1.1435,3.1789,.9071;2.6278,.954,-3.1082;1.6687,1.3539,-3.2627;3.6475,2.0018,-1.0459;4.1373,1.3236,-.5432;3.0275,1.3691,-2.2513;2.9496,2.2892,-.4165;-.1819,-4.0864,-.66;-1.0604,-4.1775,-.211;-3.6129,-.2949,1.6921;-2.7499,-.0267,2.0367;1.8423,2.5019,.9526;1.3626,1.6497,.8867;-.4825,4.0634,.5887;-1.2379,3.8668,1.2004;-.6562,4.9309,.21;-4.4401,2.1726,.6445;-4.1205,1.9972,-.2588;-4.3355,1.3097,1.0827;2.5995,-1.4952,-.0676;2.4724,-2.3532,.4006;3.4151,-1.0664,.2725;4.6495,.053,.7426;5.5511,-.2269,.9292;4.3136,.4777,1.5672;-2.5976,-4.1032,.502;-2.9492,-3.3014,.0608;-2.4058,-3.8096,1.3987;-2.4779,3.3086,2.1736;-2.0728,2.5194,2.5482;-3.1785,2.9566,1.5775;3.4966,1.2897,2.8658;2.8725,.613,3.152;2.9465,1.8845,2.3234;-1.4239,-.1458,-4.0141;-2.1695,.3057,-3.5985;-1.117,-.7538,-3.3203;2.2818,-1.5281,-2.6978;2.4699,-1.5926,-1.727;1.3208,-1.6273,-2.7442;1.9533,-3.8539,1.078;1.5661,-3.6016,1.922;1.1833,-4.0136,.4942;-3.3216,-1.6961,-.7083;-2.4109,-1.5974,-1.0447;-3.3466,-1.2009,.1331;-.8228,1.9432,-1.0455;-.7328,2.7642,-.5078;-.4154,1.2446,-.5065;-3.3529,1.2536,-1.8503;-3.4646,.3318,-1.5829;-2.449,1.484,-1.5477;.3434,1.8779,-3.4649;-.2228,1.1501,-3.8101;-.0238,2.0162,-2.5591;-.6771,-1.6409,-1.7175;-.4429,-2.5467,-1.4058;-.2921,-1.046,-1.0613; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3430.2000567239 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.984e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.051 sec Total time needed 0.109 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0126,-.4359,2.0015;-.6471,-1.6686,1.8657;-.9342,.5094,2.4916;1.0192,-.5962,2.9811;.5391,.0521,.7538;1.2919,-.4985,.4312;2.5089,-.0558,-2.9552;-4.0086,-.8304,2.3878;-.1362,-4.8083,-1.296;1.1435,3.1789,.9071;2.6278,.954,-3.1082;1.6687,1.3539,-3.2627;3.6475,2.0018,-1.0459;4.1373,1.3236,-.5432;3.0275,1.3691,-2.2513;2.9496,2.2892,-.4165;-.1819,-4.0864,-.66;-1.0604,-4.1775,-.211;-3.6129,-.2949,1.6921;-2.7499,-.0267,2.0367;1.8423,2.5019,.9526;1.3626,1.6497,.8867;-.4825,4.0634,.5887;-1.2379,3.8668,1.2004;-.6562,4.9309,.21;-4.4401,2.1726,.6445;-4.1205,1.9972,-.2588;-4.3355,1.3097,1.0827;2.5995,-1.4952,-.0676;2.4724,-2.3532,.4006;3.4151,-1.0664,.2725;4.6495,.053,.7426;5.5511,-.2269,.9292;4.3136,.4777,1.5672;-2.5976,-4.1032,.502;-2.9492,-3.3014,.0608;-2.4058,-3.8096,1.3987;-2.4779,3.3086,2.1736;-2.0728,2.5194,2.5482;-3.1785,2.9566,1.5775;3.4966,1.2897,2.8658;2.8725,.613,3.152;2.9465,1.8845,2.3234;-1.4239,-.1458,-4.0141;-2.1695,.3057,-3.5985;-1.117,-.7538,-3.3203;2.2818,-1.5281,-2.6978;2.4699,-1.5926,-1.727;1.3208,-1.6273,-2.7442;1.9533,-3.8539,1.078;1.5661,-3.6016,1.922;1.1833,-4.0136,.4942;-3.3216,-1.6961,-.7083;-2.4109,-1.5974,-1.0447;-3.3466,-1.2009,.1331;-.8228,1.9432,-1.0455;-.7328,2.7642,-.5078;-.4154,1.2446,-.5065;-3.3529,1.2536,-1.8503;-3.4646,.3318,-1.5829;-2.449,1.484,-1.5477;.3434,1.8779,-3.4649;-.2228,1.1501,-3.8101;-.0238,2.0162,-2.5591;-.6771,-1.6409,-1.7175;-.4429,-2.5467,-1.4058;-.2921,-1.046,-1.0613; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 4691 GEPOL Volume 2732.0992 GEPOL Surface-area 1974.1186 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.6s -1926.11475482 3430.20005672 -5356.31481154 -9503.07358054 4146.75876900 -0.14562171 -3839.98519708 1913.87044227 2.00639767 120.999755929551 120.999755929551 241.999511859101 -124.370452293200 -10.909064785607 -135.279517078807 0 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 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43 44 43 45 43 62 46 47 46 48 49 50 49 51 52 53 52 54 53 64 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035751433 -1925.909706665577 0.78329 0.32547 1.10876 3.28474 -5.33497 -2.05024 -19.76989 20.98481 1.21492 2.62847 6.68104 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0119,-.4346,2.0023;-.6466,-1.6678,1.865;-.9352,.5094,2.4939;1.0192,-.5949,2.9808;.5373,.0552,.7548;1.2897,-.4952,.4307;2.5135,-.0554,-2.9547;-4.014,-.8286,2.3902;-.1337,-4.8088,-1.3001;1.1454,3.1824,.9075;2.6297,.954,-3.1082;1.6695,1.3517,-3.2639;3.6491,2.0014,-1.0457;4.1369,1.3217,-.543;3.0279,1.371,-2.2515;2.9518,2.2908,-.4166;-.1804,-4.088,-.6629;-1.059,-4.1808,-.2144;-3.617,-.2939,1.6947;-2.7541,-.0265,2.0398;1.8435,2.5049,.9545;1.3637,1.6532,.8863;-.4819,4.0675,.588;-1.2369,3.87,1.1996;-.6567,4.9343,.2083;-4.441,2.1745,.6421;-4.1199,1.9972,-.2604;-4.3373,1.3122,1.0817;2.596,-1.4935,-.0695;2.4698,-2.3516,.3985;3.412,-1.0652,.2701;4.6476,.0525,.7417;5.5494,-.2282,.9263;4.3142,.4792,1.5663;-2.5967,-4.1079,.4992;-2.9482,-3.305,.06;-2.4055,-3.8173,1.397;-2.4778,3.309,2.1714;-2.0721,2.5196,2.5449;-3.1785,2.9575,1.5752;3.4983,1.2888,2.8673;2.8728,.6134,3.1534;2.9497,1.8853,2.3254;-1.4223,-.1481,-4.011;-2.1686,.3039,-3.5969;-1.1172,-.7559,-3.316;2.2873,-1.5298,-2.6999;2.4696,-1.5929,-1.7277;1.3273,-1.6316,-2.7534;1.9535,-3.8538,1.075;1.5659,-3.6022,1.919;1.1839,-4.0141,.4907;-3.3235,-1.6991,-.7048;-2.4122,-1.6004,-1.0402;-3.3504,-1.2028,.1357;-.8224,1.9443,-1.0429;-.7307,2.7666,-.5074;-.4157,1.2464,-.5024;-3.3511,1.2524,-1.851;-3.4633,.3314,-1.5811;-2.4487,1.4852,-1.5461;.3445,1.8752,-3.4617;-.2231,1.1487,-3.8071;-.0209,2.013,-2.5551;-.6847,-1.64,-1.7127;-.4461,-2.5459,-1.4053;-.2951,-1.0456,-1.0589; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3429.7160694442 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.986e-02 Time for diagonalization 0.058 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.054 sec Total time needed 0.113 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0119,-.4346,2.0023;-.6466,-1.6678,1.865;-.9352,.5094,2.4939;1.0192,-.5949,2.9808;.5373,.0552,.7548;1.2897,-.4952,.4307;2.5135,-.0554,-2.9547;-4.014,-.8286,2.3902;-.1337,-4.8088,-1.3001;1.1454,3.1824,.9075;2.6297,.954,-3.1082;1.6695,1.3517,-3.2639;3.6491,2.0014,-1.0457;4.1369,1.3217,-.543;3.0279,1.371,-2.2515;2.9518,2.2908,-.4166;-.1804,-4.088,-.6629;-1.059,-4.1808,-.2144;-3.617,-.2939,1.6947;-2.7541,-.0265,2.0398;1.8435,2.5049,.9545;1.3637,1.6532,.8863;-.4819,4.0675,.588;-1.2369,3.87,1.1996;-.6567,4.9343,.2083;-4.441,2.1745,.6421;-4.1199,1.9972,-.2604;-4.3373,1.3122,1.0817;2.596,-1.4935,-.0695;2.4698,-2.3516,.3985;3.412,-1.0652,.2701;4.6476,.0525,.7417;5.5494,-.2282,.9263;4.3142,.4792,1.5663;-2.5967,-4.1079,.4992;-2.9482,-3.305,.06;-2.4055,-3.8173,1.397;-2.4778,3.309,2.1714;-2.0721,2.5196,2.5449;-3.1785,2.9575,1.5752;3.4983,1.2888,2.8673;2.8728,.6134,3.1534;2.9497,1.8853,2.3254;-1.4223,-.1481,-4.011;-2.1686,.3039,-3.5969;-1.1172,-.7559,-3.316;2.2873,-1.5298,-2.6999;2.4696,-1.5929,-1.7277;1.3273,-1.6316,-2.7534;1.9535,-3.8538,1.075;1.5659,-3.6022,1.919;1.1839,-4.0141,.4907;-3.3235,-1.6991,-.7048;-2.4122,-1.6004,-1.0402;-3.3504,-1.2028,.1357;-.8224,1.9443,-1.0429;-.7307,2.7666,-.5074;-.4157,1.2464,-.5024;-3.3511,1.2524,-1.851;-3.4633,.3314,-1.5811;-2.4487,1.4852,-1.5461;.3445,1.8752,-3.4617;-.2231,1.1487,-3.8071;-.0209,2.013,-2.5551;-.6847,-1.64,-1.7127;-.4461,-2.5459,-1.4053;-.2951,-1.0456,-1.0589; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 4690 GEPOL Volume 2732.0449 GEPOL Surface-area 1974.9347 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.6s -1926.11463329 3429.71606944 -5355.83070273 -9502.12701720 4146.29631447 -0.14562223 -3839.98655298 1913.87191970 2.00639683 120.999764705796 120.999764705796 241.999529411592 -124.370740507453 -10.908995778554 -135.279736286007 0 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 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42 43 44 43 45 43 62 46 47 46 48 49 50 49 51 52 53 52 54 53 64 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035736926 -1925.909723097490 0.78967 0.33170 1.12137 3.27829 -5.32482 -2.04653 -19.78674 20.98646 1.19971 2.62395 6.66954 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0119,-.4346,2.0023;-.6466,-1.6678,1.865;-.9352,.5094,2.4939;1.0192,-.5949,2.9808;.5373,.0552,.7548;1.2897,-.4952,.4307;2.5135,-.0554,-2.9547;-4.014,-.8286,2.3902;-.1337,-4.8088,-1.3001;1.1454,3.1824,.9075;2.6297,.954,-3.1082;1.6695,1.3517,-3.2639;3.6491,2.0014,-1.0457;4.1369,1.3217,-.543;3.0279,1.371,-2.2515;2.9518,2.2908,-.4166;-.1804,-4.088,-.6629;-1.059,-4.1808,-.2144;-3.617,-.2939,1.6947;-2.7541,-.0265,2.0398;1.8435,2.5049,.9545;1.3637,1.6532,.8863;-.4819,4.0675,.588;-1.2369,3.87,1.1996;-.6567,4.9343,.2083;-4.441,2.1745,.6421;-4.1199,1.9972,-.2604;-4.3373,1.3122,1.0817;2.596,-1.4935,-.0695;2.4698,-2.3516,.3985;3.412,-1.0652,.2701;4.6476,.0525,.7417;5.5494,-.2282,.9263;4.3142,.4792,1.5663;-2.5967,-4.1079,.4992;-2.9482,-3.305,.06;-2.4055,-3.8173,1.397;-2.4778,3.309,2.1714;-2.0721,2.5196,2.5449;-3.1785,2.9575,1.5752;3.4983,1.2888,2.8673;2.8728,.6134,3.1534;2.9497,1.8853,2.3254;-1.4223,-.1481,-4.011;-2.1686,.3039,-3.5969;-1.1172,-.7559,-3.316;2.2873,-1.5298,-2.6999;2.4696,-1.5929,-1.7277;1.3273,-1.6316,-2.7534;1.9535,-3.8538,1.075;1.5659,-3.6022,1.919;1.1839,-4.0141,.4907;-3.3235,-1.6991,-.7048;-2.4122,-1.6004,-1.0402;-3.3504,-1.2028,.1357;-.8224,1.9443,-1.0429;-.7307,2.7666,-.5074;-.4157,1.2464,-.5024;-3.3511,1.2524,-1.851;-3.4633,.3314,-1.5811;-2.4487,1.4852,-1.5461;.3445,1.8752,-3.4617;-.2231,1.1487,-3.8071;-.0209,2.013,-2.5551;-.6847,-1.64,-1.7127;-.4461,-2.5459,-1.4053;-.2951,-1.0456,-1.0589; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3429.7160694442 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.986e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.066 sec Total time needed 0.124 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0119,-.4346,2.0023;-.6466,-1.6678,1.865;-.9352,.5094,2.4939;1.0192,-.5949,2.9808;.5373,.0552,.7548;1.2897,-.4952,.4307;2.5135,-.0554,-2.9547;-4.014,-.8286,2.3902;-.1337,-4.8088,-1.3001;1.1454,3.1824,.9075;2.6297,.954,-3.1082;1.6695,1.3517,-3.2639;3.6491,2.0014,-1.0457;4.1369,1.3217,-.543;3.0279,1.371,-2.2515;2.9518,2.2908,-.4166;-.1804,-4.088,-.6629;-1.059,-4.1808,-.2144;-3.617,-.2939,1.6947;-2.7541,-.0265,2.0398;1.8435,2.5049,.9545;1.3637,1.6532,.8863;-.4819,4.0675,.588;-1.2369,3.87,1.1996;-.6567,4.9343,.2083;-4.441,2.1745,.6421;-4.1199,1.9972,-.2604;-4.3373,1.3122,1.0817;2.596,-1.4935,-.0695;2.4698,-2.3516,.3985;3.412,-1.0652,.2701;4.6476,.0525,.7417;5.5494,-.2282,.9263;4.3142,.4792,1.5663;-2.5967,-4.1079,.4992;-2.9482,-3.305,.06;-2.4055,-3.8173,1.397;-2.4778,3.309,2.1714;-2.0721,2.5196,2.5449;-3.1785,2.9575,1.5752;3.4983,1.2888,2.8673;2.8728,.6134,3.1534;2.9497,1.8853,2.3254;-1.4223,-.1481,-4.011;-2.1686,.3039,-3.5969;-1.1172,-.7559,-3.316;2.2873,-1.5298,-2.6999;2.4696,-1.5929,-1.7277;1.3273,-1.6316,-2.7534;1.9535,-3.8538,1.075;1.5659,-3.6022,1.919;1.1839,-4.0141,.4907;-3.3235,-1.6991,-.7048;-2.4122,-1.6004,-1.0402;-3.3504,-1.2028,.1357;-.8224,1.9443,-1.0429;-.7307,2.7666,-.5074;-.4157,1.2464,-.5024;-3.3511,1.2524,-1.851;-3.4633,.3314,-1.5811;-2.4487,1.4852,-1.5461;.3445,1.8752,-3.4617;-.2231,1.1487,-3.8071;-.0209,2.013,-2.5551;-.6847,-1.64,-1.7127;-.4461,-2.5459,-1.4053;-.2951,-1.0456,-1.0589; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 4690 GEPOL Volume 2732.0449 GEPOL Surface-area 1974.9347 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.6s -1926.11463449 3429.71606944 -5355.83070393 -9502.12699803 4146.29629410 -0.14562310 -3839.98649597 1913.87186148 2.00639686 120.999764707622 120.999764707622 241.999529415245 -124.370740927128 -10.908995776395 -135.279736703523 0 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 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