Orca 5.0.3 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.41,-.0379,-.7063;-.1452,-.9435,.2018;-.6349,.7948,-1.2059;1.3623,.7542,-.0783;1.0563,-.7104,-1.838;-1.9575,1.3591,-.3802;2.2566,-1.3644,-1.6288;3.3523,-.6582,1.2214;-3.0958,3.8805,1.9414;-3.3921,-.4624,2.1946;3.1865,-1.8582,-1.4486;3.8551,-1.4626,-2.0267;-2.7869,1.5742,.1132;-2.5735,2.3029,.8196;3.4713,-1.6868,-.4627;-3.0689,.7022,.5991;-2.3047,3.3378,1.8405;-1.6342,3.9431,1.5013;3.8459,-1.4353,.9296;3.5119,-2.1588,1.476;-3.4222,-.5819,1.2376;-2.6881,-1.1769,1.0446;.459,-1.2932,-2.3239; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 646.8501761042 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 2.015e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.023 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.41,-.0379,-.7063;-.1452,-.9435,.2018;-.6349,.7948,-1.2059;1.3623,.7542,-.0783;1.0563,-.7104,-1.838;-1.9575,1.3591,-.3802;2.2566,-1.3644,-1.6288;3.3523,-.6582,1.2214;-3.0958,3.8805,1.9414;-3.3921,-.4624,2.1946;3.1865,-1.8582,-1.4486;3.8551,-1.4626,-2.0267;-2.7869,1.5742,.1132;-2.5735,2.3029,.8196;3.4713,-1.6868,-.4627;-3.0689,.7022,.5991;-2.3047,3.3378,1.8405;-1.6342,3.9431,1.5013;3.8459,-1.4353,.9296;3.5119,-2.1588,1.476;-3.4222,-.5819,1.2376;-2.6881,-1.1769,1.0446;.459,-1.2932,-2.3239; 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 1640 GEPOL Volume 1055.3117 GEPOL Surface-area 804.9793 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16162557 646.85017610 -1429.01180167 -2359.76278109 930.75097942 -0.14678224 -1559.40035523 777.23872966 2.00633383 46.000028849901 46.000028849901 92.000057699803 -49.263724742487 -4.186773523907 -53.450498266394 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0005 -681.5955 -681.5718 -532.0292 -532.0211 -531.2460 -531.2057 -531.2015 -530.6410 -192.1741 -35.7171 -34.5074 -34.2966 -32.4493 -32.4360 -31.1825 -31.1115 -30.9860 -30.3477 -18.0436 -17.6722 -17.6335 -17.5661 -17.2423 -16.7249 -16.6891 -16.6865 -16.0837 -15.3309 -15.1512 -13.9901 -13.7415 -13.1833 -13.0689 -12.9867 -12.8497 -12.6265 -12.5541 -12.2441 -12.0209 -11.6115 -11.3646 -11.1349 -11.0512 -10.9203 -10.5076 3.0384 3.2268 3.8311 4.2362 4.7772 5.4834 5.7325 5.8059 6.0007 7.5909 7.6936 7.9587 8.1965 9.3679 9.7240 9.7874 10.2377 12.1127 12.7483 13.5275 14.8064 20.5091 21.6431 21.7931 22.1542 23.1162 23.3820 23.6201 23.7739 23.9403 24.4215 25.5739 25.8380 26.0466 26.1144 26.2562 26.6684 27.3332 27.7158 28.2035 28.6484 29.4290 30.0609 30.6162 30.7955 31.1274 31.3709 31.6627 31.8393 31.9514 32.2300 32.3960 32.6776 32.8590 33.4309 33.7622 34.5930 34.7679 35.2360 35.6489 35.9007 36.2904 36.9769 37.3455 37.9298 38.0697 39.5289 40.9008 42.6947 44.7852 45.6958 46.1073 46.2697 46.3725 46.6248 46.7099 47.1266 47.3411 47.4224 47.6270 47.6301 47.6909 47.8927 48.3193 48.4991 48.6850 48.7398 48.8826 49.1203 49.5191 49.8093 50.4519 51.4597 51.5126 52.1154 52.7496 53.5714 56.1356 61.8028 64.6448 64.6719 64.9563 66.0165 66.3998 67.1717 68.5612 70.0891 71.9223 71.9448 72.0222 72.7081 73.2728 76.6562 77.6017 78.5231 80.2033 82.7394 86.9758 88.7272 88.8855 270.3335 687.5118 687.9287 691.0933 694.0725 697.1113 697.5668 890.0928 890.5920 898.3615 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.713836 -0.403787 -0.420236 -0.396308 -0.774198 0.522046 0.544817 0.490956 0.491757 0.491282 -0.860102 0.516584 -0.882137 0.519649 0.522606 0.519124 -0.853875 0.491656 -0.853430 0.492720 -0.854025 0.487101 0.493966 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2862 9.4038 9.4202 9.3963 8.7742 0.4780 0.4552 0.5090 0.5082 0.5087 8.8601 0.4834 8.8821 0.4804 0.4774 0.4809 8.8539 0.5083 8.8534 0.5073 8.8540 0.5129 0.5060 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 1.0000 0.7138 -0.4038 -0.4202 -0.3963 -0.7742 0.5220 0.5448 0.4910 0.4918 0.4913 -0.8601 0.5166 -0.8821 0.5196 0.5226 0.5191 -0.8539 0.4917 -0.8534 0.4927 -0.8540 0.4871 0.4940 3.6396 0.9995 0.9879 1.0009 1.8728 0.7516 0.7169 0.7488 0.7433 0.7440 1.7450 0.7229 1.7199 0.7544 0.7481 0.7537 1.7338 0.7436 1.7358 0.7425 1.7331 0.7535 0.7377 3.6396 0.9995 0.9879 1.0009 1.8728 0.7516 0.7169 0.7488 0.7433 0.7440 1.7450 0.7229 1.7199 0.7544 0.7481 0.7537 1.7338 0.7436 1.7358 0.7425 1.7331 0.7535 0.7377 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 0.0000 0.0000 0.9503 0.8157 0.9576 0.8527 0.1327 0.2519 0.7282 0.6125 0.4593 0.7375 0.7437 0.7444 0.7206 0.5153 0.5230 0.5243 0.2305 0.2317 0.2304 0.7439 0.7430 0.7392 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007300580 -782.100763241993 -2.62147 2.36994 -0.25152 0.37531 -0.04600 0.32931 5.81522 -4.12276 1.69246 1.74244 4.42894 Orca 5.0.3 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4102,-.0435,-.7074;-.1472,-.9471,.1999;-.6323,.7936,-1.205;1.3613,.7457,-.0758;1.0563,-.7164,-1.8367;-1.9576,1.3594,-.38;2.2581,-1.3684,-1.6293;3.348,-.6556,1.2194;-3.0951,3.8801,1.9441;-3.3946,-.46,2.1952;3.1928,-1.8572,-1.4513;3.8592,-1.4538,-2.0276;-2.7851,1.5763,.114;-2.5701,2.3041,.8207;3.4755,-1.6844,-.4648;-3.0707,.7044,.599;-2.3034,3.3383,1.8419;-1.6343,3.9445,1.5015;3.8435,-1.432,.9302;3.5069,-2.155,1.4741;-3.4249,-.5795,1.238;-2.6923,-1.1775,1.0445;.4588,-1.2975,-2.3231; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 646.9075730863 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 2.021e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.017 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4102,-.0435,-.7074;-.1472,-.9471,.1999;-.6323,.7936,-1.205;1.3613,.7457,-.0758;1.0563,-.7164,-1.8367;-1.9576,1.3594,-.38;2.2581,-1.3684,-1.6293;3.348,-.6556,1.2194;-3.0951,3.8801,1.9441;-3.3946,-.46,2.1952;3.1928,-1.8572,-1.4513;3.8592,-1.4538,-2.0276;-2.7851,1.5763,.114;-2.5701,2.3041,.8207;3.4755,-1.6844,-.4648;-3.0707,.7044,.599;-2.3034,3.3383,1.8419;-1.6343,3.9445,1.5015;3.8435,-1.432,.9302;3.5069,-2.155,1.4741;-3.4249,-.5795,1.238;-2.6923,-1.1775,1.0445;.4588,-1.2975,-2.3231; 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 1641 GEPOL Volume 1055.2032 GEPOL Surface-area 804.8692 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16167972 646.90757309 -1429.06925281 -2359.88110009 930.81184728 -0.14674783 -1559.40540787 777.24372815 2.00632743 46.000026672099 46.000026672099 92.000053344198 -49.264315020613 -4.186843077781 -53.451158098394 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9952 -681.5895 -681.5619 -532.0337 -532.0213 -531.2439 -531.2056 -531.2010 -530.6451 -192.1617 -35.7189 -34.5028 -34.2946 -32.4496 -32.4286 -31.1785 -31.1181 -30.9827 -30.3630 -18.0427 -17.6711 -17.6240 -17.5599 -17.2494 -16.7311 -16.6882 -16.6812 -16.0888 -15.3324 -15.1518 -13.9896 -13.7431 -13.1830 -13.0667 -12.9858 -12.8494 -12.6305 -12.5531 -12.2385 -12.0155 -11.6039 -11.3682 -11.1347 -11.0514 -10.9189 -10.5138 3.0384 3.2264 3.8294 4.2365 4.7747 5.4860 5.7354 5.8096 5.9996 7.5895 7.7068 7.9514 8.1975 9.3594 9.7284 9.7873 10.2240 12.1389 12.7591 13.5347 14.8418 20.5114 21.6438 21.7881 22.1419 23.1225 23.3912 23.6181 23.7710 23.9426 24.4200 25.5710 25.8423 26.0403 26.1191 26.2534 26.6819 27.3274 27.7184 28.2104 28.6436 29.4322 30.0633 30.6141 30.7978 31.1243 31.3673 31.6602 31.8379 31.9505 32.2280 32.3893 32.6761 32.8570 33.4335 33.7698 34.6076 34.7673 35.2353 35.6449 35.8919 36.3192 36.9944 37.3646 37.9615 38.0556 39.5310 40.9017 42.6932 44.7820 45.7366 46.1328 46.2719 46.3760 46.6421 46.7358 47.1226 47.3433 47.4289 47.6249 47.6337 47.6910 47.8925 48.3240 48.5070 48.6844 48.7389 48.9285 49.1158 49.5116 49.8165 50.4382 51.4612 51.5113 52.1006 52.7408 53.5689 56.1560 61.8915 64.6320 64.6864 64.9484 66.0263 66.4021 67.1949 68.5226 70.1168 71.9180 71.9339 72.0414 72.7091 73.2991 76.6130 77.6094 78.5131 80.1416 82.7874 86.9678 88.7878 88.9087 270.3809 687.5082 687.9279 691.0888 694.0615 697.0991 697.5447 890.1062 890.6236 898.3756 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.711486 -0.403123 -0.420427 -0.395817 -0.773215 0.521917 0.544907 0.490830 0.491786 0.491283 -0.859938 0.516634 -0.882167 0.519724 0.522456 0.519229 -0.853827 0.491670 -0.853470 0.492628 -0.853985 0.487197 0.494221 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2885 9.4031 9.4204 9.3958 8.7732 0.4781 0.4551 0.5092 0.5082 0.5087 8.8599 0.4834 8.8822 0.4803 0.4775 0.4808 8.8538 0.5083 8.8535 0.5074 8.8540 0.5128 0.5058 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 1.0000 0.7115 -0.4031 -0.4204 -0.3958 -0.7732 0.5219 0.5449 0.4908 0.4918 0.4913 -0.8599 0.5166 -0.8822 0.5197 0.5225 0.5192 -0.8538 0.4917 -0.8535 0.4926 -0.8540 0.4872 0.4942 3.6425 1.0000 0.9875 1.0013 1.8741 0.7519 0.7166 0.7490 0.7433 0.7440 1.7457 0.7228 1.7197 0.7543 0.7482 0.7536 1.7339 0.7435 1.7357 0.7426 1.7332 0.7534 0.7374 3.6425 1.0000 0.9875 1.0013 1.8741 0.7519 0.7166 0.7490 0.7433 0.7440 1.7457 0.7228 1.7197 0.7543 0.7482 0.7536 1.7339 0.7435 1.7357 0.7426 1.7332 0.7534 0.7374 -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 -0.0000 -0.0000 0.9513 0.8158 0.9579 0.8543 0.1324 0.2517 0.7280 0.6130 0.4593 0.7374 0.7437 0.7444 0.7206 0.5157 0.5227 0.5240 0.2307 0.2314 0.2304 0.7439 0.7431 0.7392 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007300536 -782.100773848204 -2.62827 2.36525 -0.26302 0.41896 -0.07676 0.34219 5.81105 -4.12807 1.68298 1.73744 4.41622 Orca 5.0.3 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4102,-.0435,-.7074;-.1472,-.9471,.1999;-.6323,.7936,-1.205;1.3613,.7457,-.0758;1.0563,-.7164,-1.8367;-1.9576,1.3594,-.38;2.2581,-1.3684,-1.6293;3.348,-.6556,1.2194;-3.0951,3.8801,1.9441;-3.3946,-.46,2.1952;3.1928,-1.8572,-1.4513;3.8592,-1.4538,-2.0276;-2.7851,1.5763,.114;-2.5701,2.3041,.8207;3.4755,-1.6844,-.4648;-3.0707,.7044,.599;-2.3034,3.3383,1.8419;-1.6343,3.9445,1.5015;3.8435,-1.432,.9302;3.5069,-2.155,1.4741;-3.4249,-.5795,1.238;-2.6923,-1.1775,1.0445;.4588,-1.2975,-2.3231; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 646.9075730863 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 2.021e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.020 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4102,-.0435,-.7074;-.1472,-.9471,.1999;-.6323,.7936,-1.205;1.3613,.7457,-.0758;1.0563,-.7164,-1.8367;-1.9576,1.3594,-.38;2.2581,-1.3684,-1.6293;3.348,-.6556,1.2194;-3.0951,3.8801,1.9441;-3.3946,-.46,2.1952;3.1928,-1.8572,-1.4513;3.8592,-1.4538,-2.0276;-2.7851,1.5763,.114;-2.5701,2.3041,.8207;3.4755,-1.6844,-.4648;-3.0707,.7044,.599;-2.3034,3.3383,1.8419;-1.6343,3.9445,1.5015;3.8435,-1.432,.9302;3.5069,-2.155,1.4741;-3.4249,-.5795,1.238;-2.6923,-1.1775,1.0445;.4588,-1.2975,-2.3231; 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 1641 GEPOL Volume 1055.2032 GEPOL Surface-area 804.8692 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16167094 646.90757309 -1429.06924403 -2359.88009249 930.81084847 -0.14674738 -1559.40467605 777.24300511 2.00632835 46.000026673108 46.000026673108 92.000053346216 -49.264298108067 -4.186842264737 -53.451140372804 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9944 -681.5871 -681.5609 -532.0398 -532.0192 -531.2386 -531.2096 -531.2020 -530.6380 -192.1572 -35.7176 -34.5016 -34.2934 -32.4493 -32.4308 -31.1797 -31.1158 -30.9838 -30.3603 -18.0420 -17.6712 -17.6258 -17.5606 -17.2479 -16.7289 -16.6887 -16.6827 -16.0875 -15.3314 -15.1505 -13.9890 -13.7430 -13.1823 -13.0671 -12.9853 -12.8485 -12.6305 -12.5530 -12.2377 -12.0143 -11.6030 -11.3674 -11.1353 -11.0498 -10.9199 -10.5118 3.0384 3.2264 3.8290 4.2369 4.7746 5.4864 5.7356 5.8099 5.9995 7.5898 7.7076 7.9515 8.1976 9.3597 9.7289 9.7875 10.2239 12.1410 12.7613 13.5365 14.8439 20.5112 21.6438 21.7878 22.1414 23.1228 23.3912 23.6175 23.7710 23.9430 24.4197 25.5714 25.8432 26.0394 26.1198 26.2534 26.6822 27.3270 27.7187 28.2111 28.6437 29.4330 30.0635 30.6139 30.7988 31.1245 31.3675 31.6604 31.8375 31.9500 32.2287 32.3896 32.6764 32.8577 33.4341 33.7704 34.6082 34.7679 35.2352 35.6453 35.8923 36.3196 36.9950 37.3651 37.9622 38.0559 39.5318 40.9029 42.6935 44.7829 45.7374 46.1323 46.2722 46.3752 46.6424 46.7354 47.1239 47.3428 47.4282 47.6266 47.6328 47.6906 47.8930 48.3255 48.5072 48.6845 48.7398 48.9292 49.1167 49.5113 49.8170 50.4376 51.4625 51.5118 52.1011 52.7407 53.5696 56.1571 61.8942 64.6310 64.6881 64.9478 66.0282 66.4042 67.1970 68.5210 70.1187 71.9177 71.9332 72.0429 72.7097 73.3006 76.6125 77.6098 78.5130 80.1411 82.7895 86.9696 88.7898 88.9105 270.3848 687.5068 687.9303 691.0865 694.0662 697.0996 697.5436 890.1071 890.6253 898.3770 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.711510 -0.403153 -0.420464 -0.395835 -0.773095 0.521906 0.544901 0.490791 0.491795 0.491311 -0.860042 0.516663 -0.882122 0.519723 0.522468 0.519223 -0.853844 0.491676 -0.853380 0.492598 -0.854046 0.487214 0.494201 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2885 9.4032 9.4205 9.3958 8.7731 0.4781 0.4551 0.5092 0.5082 0.5087 8.8600 0.4833 8.8821 0.4803 0.4775 0.4808 8.8538 0.5083 8.8534 0.5074 8.8540 0.5128 0.5058 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 1.0000 0.7115 -0.4032 -0.4205 -0.3958 -0.7731 0.5219 0.5449 0.4908 0.4918 0.4913 -0.8600 0.5167 -0.8821 0.5197 0.5225 0.5192 -0.8538 0.4917 -0.8534 0.4926 -0.8540 0.4872 0.4942 3.6425 1.0000 0.9875 1.0012 1.8743 0.7519 0.7167 0.7490 0.7433 0.7440 1.7455 0.7228 1.7198 0.7543 0.7482 0.7536 1.7339 0.7435 1.7358 0.7426 1.7332 0.7534 0.7374 3.6425 1.0000 0.9875 1.0012 1.8743 0.7519 0.7167 0.7490 0.7433 0.7440 1.7455 0.7228 1.7198 0.7543 0.7482 0.7536 1.7339 0.7435 1.7358 0.7426 1.7332 0.7534 0.7374 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 0.0000 0.0000 0.9513 0.8158 0.9579 0.8543 0.1324 0.2517 0.7280 0.6130 0.4593 0.7375 0.7437 0.7444 0.7206 0.5157 0.5227 0.5241 0.2307 0.2314 0.2304 0.7438 0.7431 0.7392 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007300536 -782.100765069543 -2.62827 2.36517 -0.26310 0.41896 -0.07668 0.34228 5.81105 -4.12799 1.68306 1.73754 4.41649