Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.6893,-1.0835,-.6259;-2.8456,-.4115,.0629;-3.1553,-1.866,-.3078;1.8966,1.8128,.37;.5865,-4.5569,-.0192;.0954,-2.4106,.1835;-2.86,.8244,1.4434;-3.0642,1.7262,1.1716;.9971,2.2036,.6558;.5023,1.4424,1.2156;-3.4701,.6347,2.1648;.4807,2.2847,-.2207;.3549,-4.0225,.7501;1.1846,-3.9724,1.2494;3.1161,1.0763,-.2643;2.6219,.5725,-.9496;-.0574,-1.4773,-.0922;-1.0097,-1.4105,-.3399;-.1664,.3836,1.859;-1.1237,.595,1.8271;-.07,-.3676,1.2219;1.3158,-.1332,-1.9401;.8359,-.7338,-1.3184;1.4595,-.6351,-2.7485;-.167,2.1604,-1.636;.207,2.8575,-2.1914;.29,1.3395,-1.9223;3.6235,1.7378,-.7566; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 606.6252801477 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 2.423e-02 Time for diagonalization 0.013 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 0.030 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.6893,-1.0835,-.6259;-2.8456,-.4115,.0629;-3.1553,-1.866,-.3078;1.8966,1.8128,.37;.5865,-4.5569,-.0192;.0954,-2.4106,.1835;-2.86,.8244,1.4434;-3.0642,1.7262,1.1716;.9971,2.2036,.6558;.5023,1.4424,1.2156;-3.4701,.6347,2.1648;.4807,2.2847,-.2207;.3549,-4.0225,.7501;1.1846,-3.9724,1.2494;3.1161,1.0763,-.2643;2.6219,.5725,-.9496;-.0574,-1.4773,-.0922;-1.0097,-1.4105,-.3399;-.1664,.3836,1.859;-1.1237,.595,1.8271;-.07,-.3676,1.2219;1.3158,-.1332,-1.9401;.8359,-.7338,-1.3184;1.4595,-.6351,-2.7485;-.167,2.1604,-1.636;.207,2.8575,-2.1914;.29,1.3395,-1.9223;3.6235,1.7378,-.7566; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2004 GEPOL Volume 1054.0433 GEPOL Surface-area 848.0225 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04039381 606.62528015 -1293.66567395 -2142.41895349 848.75327953 -0.14080818 -1369.62282618 682.58243237 2.00653102 44.999998862109 44.999998862109 89.999997724218 -45.128340302219 -4.026326477264 -49.154666779484 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 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 -531.4441 -530.9429 -530.6347 -530.5933 -530.5908 -530.4523 -530.4402 -530.2812 -530.2001 -31.9371 -30.9226 -30.6731 -30.5897 -30.4912 -30.4006 -30.2299 -30.0486 -29.6980 -17.0254 -16.9302 -16.6106 -16.4979 -16.2782 -16.1844 -16.1735 -16.1062 -16.0570 -15.9251 -13.7229 -13.5486 -13.0654 -12.9110 -12.6306 -12.5399 -12.2927 -12.0738 -11.6813 -10.6914 -10.5578 -10.4648 -10.3957 -10.3685 -10.3090 -10.1941 -10.0426 2.8182 3.5130 3.7574 4.6531 4.7302 4.9552 5.6284 6.0932 6.1462 6.7563 7.4759 8.0418 8.1601 8.2483 9.2666 9.4261 9.6311 9.7678 10.3365 20.5008 21.0906 21.7078 22.3735 22.7353 23.1782 23.3609 23.9178 24.2854 24.5321 24.8658 25.0841 25.4009 25.7086 25.9491 26.1893 26.3267 26.7042 27.2684 27.4396 27.8525 28.0210 28.2471 28.8700 29.3850 29.7461 30.4758 30.8761 31.0838 31.2535 31.3453 31.6247 31.9254 31.9992 32.3566 32.7184 33.0167 33.6157 33.9767 34.1600 36.0192 36.2865 37.5868 38.0777 38.1791 39.0621 46.0739 46.7877 47.0445 47.1565 47.6168 47.7632 47.8261 47.9479 48.0020 48.0327 48.1119 48.1888 48.2280 48.2750 48.3625 48.4044 48.4851 48.5338 48.6256 48.6925 48.8654 48.8992 48.9518 49.2888 49.4611 49.9203 51.4696 51.6715 51.9579 52.8077 53.3138 53.7459 53.9957 54.1707 55.3307 64.8914 64.9595 67.4289 67.8038 68.1088 69.7500 70.0422 71.7342 72.1123 72.2286 72.6640 73.0515 73.1628 73.5499 74.8342 75.3038 75.9492 77.0624 79.1355 686.2580 687.8411 689.0852 692.3299 692.6481 693.1006 695.6198 696.9883 698.2368 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 23 24 25 26 27 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 H -0.901106 0.465205 0.463803 0.495886 0.473441 0.471377 -0.847894 0.484920 -0.900283 0.507619 0.485200 0.494585 -0.865756 0.473549 -0.896003 0.472591 -0.936841 0.467663 -0.933600 0.473782 0.471929 -0.898895 0.481776 0.473403 -0.895651 0.473972 0.471323 0.474005 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 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 H 8.9011 0.5348 0.5362 0.5041 0.5266 0.5286 8.8479 0.5151 8.9003 0.4924 0.5148 0.5054 8.8658 0.5265 8.8960 0.5274 8.9368 0.5323 8.9336 0.5262 0.5281 8.8989 0.5182 0.5266 8.8957 0.5260 0.5287 0.5260 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 1.0000 -0.9011 0.4652 0.4638 0.4959 0.4734 0.4714 -0.8479 0.4849 -0.9003 0.5076 0.4852 0.4946 -0.8658 0.4735 -0.8960 0.4726 -0.9368 0.4677 -0.9336 0.4738 0.4719 -0.8989 0.4818 0.4734 -0.8957 0.4740 0.4713 0.4740 1.6469 0.8016 0.7694 0.7829 0.7600 0.8041 1.7552 0.7492 1.6867 0.7629 0.7490 0.7848 1.6908 0.7598 1.6731 0.7983 1.6600 0.8055 1.6393 0.7967 0.8037 1.6948 0.7880 0.7621 1.6727 0.7606 0.7999 0.7606 1.6469 0.8016 0.7694 0.7829 0.7600 0.8041 1.7552 0.7492 1.6867 0.7629 0.7490 0.7848 1.6908 0.7598 1.6731 0.7983 1.6600 0.8055 1.6393 0.7967 0.8037 1.6948 0.7880 0.7621 1.6727 0.7606 0.7999 0.7606 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6887 0.7709 0.1618 0.1117 0.5641 0.2197 0.7615 0.1561 0.6459 0.7484 0.7484 0.1263 0.4904 0.5661 0.2752 0.2179 0.7614 0.6614 0.7610 0.1342 0.6404 0.1609 0.1555 0.6688 0.6410 0.6297 0.7593 0.1348 0.7612 0.6627 0 1 0 2 0 17 1 6 3 8 3 14 4 12 5 12 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 14 15 14 27 15 21 16 17 16 20 16 22 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010303628 -686.972330445394 -0.51670 0.13410 -0.38260 -1.00689 0.64492 -0.36198 -1.34346 0.27516 -1.06830 1.19108 3.02750 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.6958,-1.0834,-.6259;-2.8489,-.4115,.0635;-3.1574,-1.8649,-.3053;1.8973,1.8042,.3804;.5897,-4.5521,-.0232;.0914,-2.408,.1831;-2.8596,.8238,1.4451;-3.0651,1.7252,1.1741;.9985,2.204,.6544;.488,1.449,1.2084;-3.4696,.6329,2.1656;.4941,2.2892,-.2287;.36,-4.0227,.7482;1.1822,-3.9782,1.2491;3.118,1.0802,-.2653;2.627,.5708,-.9472;-.0623,-1.4755,-.0931;-1.0144,-1.4094,-.3408;-.1636,.3852,1.8588;-1.122,.5917,1.8318;-.0669,-.3643,1.2197;1.3199,-.1344,-1.9378;.8381,-.7341,-1.3168;1.4646,-.6367,-2.7457;-.1667,2.158,-1.6363;.2023,2.8537,-2.1923;.2928,1.3381,-1.9213;3.6176,1.7399,-.76; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 606.6135157750 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 2.412e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.022 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.6958,-1.0834,-.6259;-2.8489,-.4115,.0635;-3.1574,-1.8649,-.3053;1.8973,1.8042,.3804;.5897,-4.5521,-.0232;.0914,-2.408,.1831;-2.8596,.8238,1.4451;-3.0651,1.7252,1.1741;.9985,2.204,.6544;.488,1.449,1.2084;-3.4696,.6329,2.1656;.4941,2.2892,-.2287;.36,-4.0227,.7482;1.1822,-3.9782,1.2491;3.118,1.0802,-.2653;2.627,.5708,-.9472;-.0623,-1.4755,-.0931;-1.0144,-1.4094,-.3408;-.1636,.3852,1.8588;-1.122,.5917,1.8318;-.0669,-.3643,1.2197;1.3199,-.1344,-1.9378;.8381,-.7341,-1.3168;1.4646,-.6367,-2.7457;-.1667,2.158,-1.6363;.2023,2.8537,-2.1923;.2928,1.3381,-1.9213;3.6176,1.7399,-.76; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2003 GEPOL Volume 1053.7863 GEPOL Surface-area 847.8838 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04039851 606.61351578 -1293.65391428 -2142.35401152 848.70009724 -0.14073901 -1369.65059918 682.61020067 2.00649008 45.000008769602 45.000008769602 90.000017539204 -45.132482297177 -4.026609578642 -49.159091875818 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 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 -531.4404 -530.9377 -530.5940 -530.5836 -530.5678 -530.4530 -530.4474 -530.2709 -530.2043 -31.9398 -30.9261 -30.6869 -30.6054 -30.5129 -30.4150 -30.2402 -30.0589 -29.7081 -17.0270 -16.9345 -16.6177 -16.4998 -16.2851 -16.1958 -16.1907 -16.1444 -16.0665 -15.9373 -13.7243 -13.5509 -13.0656 -12.9086 -12.6356 -12.5437 -12.2894 -12.0768 -11.6817 -10.6906 -10.5598 -10.4681 -10.3974 -10.3696 -10.3138 -10.1964 -10.0455 2.8250 3.5204 3.7860 4.6704 4.7595 4.9673 5.6345 6.0996 6.1939 6.7660 7.4823 8.0467 8.1642 8.2547 9.2618 9.4314 9.6294 9.7607 10.3408 20.4990 21.0846 21.7073 22.3809 22.7535 23.1991 23.3628 23.9302 24.2960 24.5339 24.8742 25.0789 25.4044 25.7213 25.9821 26.2024 26.3522 26.7190 27.2793 27.4536 27.8695 28.0289 28.2670 28.8488 29.3899 29.7468 30.4723 30.8866 31.0896 31.2489 31.3517 31.6683 31.9432 32.0285 32.3742 32.7050 33.0223 33.6270 33.9928 34.1598 36.0288 36.2965 37.5584 38.0654 38.1913 39.1044 46.0989 46.7881 47.0371 47.1604 47.6164 47.7560 47.8173 47.9423 47.9965 48.0286 48.1044 48.1797 48.2190 48.2751 48.3446 48.4079 48.4825 48.5161 48.6255 48.6877 48.8647 48.8978 48.9567 49.2882 49.4812 49.9097 51.4673 51.6875 51.9584 52.8010 53.3196 53.7397 53.9846 54.1831 55.3289 64.9716 65.0182 67.4845 67.8575 68.1677 69.7412 70.0380 71.7655 72.1792 72.3532 72.6762 73.1087 73.1995 73.5711 74.8373 75.2943 75.9181 77.0750 79.1668 686.2837 687.8536 689.1072 692.3272 692.6519 693.0961 695.6160 696.9697 698.2567 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 23 24 25 26 27 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 H -0.901041 0.465076 0.463691 0.496253 0.473238 0.471343 -0.847878 0.484810 -0.900397 0.507333 0.485067 0.494419 -0.865703 0.473267 -0.895740 0.472507 -0.936443 0.467601 -0.933172 0.473858 0.472090 -0.898892 0.481761 0.473390 -0.895381 0.473954 0.471265 0.473724 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 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 H 8.9010 0.5349 0.5363 0.5037 0.5268 0.5287 8.8479 0.5152 8.9004 0.4927 0.5149 0.5056 8.8657 0.5267 8.8957 0.5275 8.9364 0.5324 8.9332 0.5261 0.5279 8.8989 0.5182 0.5266 8.8954 0.5260 0.5287 0.5263 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 1.0000 -0.9010 0.4651 0.4637 0.4963 0.4732 0.4713 -0.8479 0.4848 -0.9004 0.5073 0.4851 0.4944 -0.8657 0.4733 -0.8957 0.4725 -0.9364 0.4676 -0.9332 0.4739 0.4721 -0.8989 0.4818 0.4734 -0.8954 0.4740 0.4713 0.4737 1.6469 0.8018 0.7694 0.7824 0.7603 0.8041 1.7551 0.7493 1.6863 0.7632 0.7491 0.7850 1.6905 0.7600 1.6731 0.7984 1.6605 0.8056 1.6401 0.7966 0.8035 1.6948 0.7880 0.7621 1.6732 0.7605 0.8000 0.7608 1.6469 0.8018 0.7694 0.7824 0.7603 0.8041 1.7551 0.7493 1.6863 0.7632 0.7491 0.7850 1.6905 0.7600 1.6731 0.7984 1.6605 0.8056 1.6401 0.7966 0.8035 1.6948 0.7880 0.7621 1.6732 0.7605 0.8000 0.7608 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6888 0.7710 0.1616 0.1118 0.5646 0.2188 0.7617 0.1554 0.6466 0.7485 0.7485 0.1259 0.4899 0.5657 0.2760 0.2186 0.7617 0.6619 0.7612 0.1340 0.6407 0.1607 0.1552 0.6691 0.6411 0.6300 0.7593 0.1348 0.7612 0.6628 0 1 0 2 0 17 1 6 3 8 3 14 4 12 5 12 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 14 15 14 27 15 21 16 17 16 20 16 22 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010301736 -686.972430408494 -0.52861 0.13673 -0.39187 -1.01559 0.64689 -0.36870 -1.33870 0.27462 -1.06408 1.19238 3.03079 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.7025,-1.0835,-.6251;-2.8535,-.4112,.0642;-3.1611,-1.8646,-.3021;1.8996,1.8168,.3737;.593,-4.5475,-.029;.089,-2.4047,.1828;-2.8612,.8227,1.447;-3.0683,1.724,1.1776;.9973,2.2041,.6528;.5003,1.4408,1.2074;-3.4699,.6301,2.1679;.4881,2.2834,-.2279;.3638,-4.0232,.7449;1.1811,-3.9829,1.2493;3.1194,1.083,-.2628;2.6299,.5706,-.9426;-.067,-1.4731,-.0936;-1.019,-1.4088,-.3412;-.1641,.3868,1.8588;-1.1213,.5979,1.8309;-.071,-.3637,1.2202;1.3244,-.1363,-1.9357;.8389,-.7343,-1.3162;1.4706,-.6392,-2.7429;-.1645,2.1559,-1.639;.2035,2.8518,-2.1937;.296,1.3365,-1.9234;3.6177,1.7393,-.7599; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 606.5221125220 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 2.402e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.028 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.7025,-1.0835,-.6251;-2.8535,-.4112,.0642;-3.1611,-1.8646,-.3021;1.8996,1.8168,.3737;.593,-4.5475,-.029;.089,-2.4047,.1828;-2.8612,.8227,1.447;-3.0683,1.724,1.1776;.9973,2.2041,.6528;.5003,1.4408,1.2074;-3.4699,.6301,2.1679;.4881,2.2834,-.2279;.3638,-4.0232,.7449;1.1811,-3.9829,1.2493;3.1194,1.083,-.2628;2.6299,.5706,-.9426;-.067,-1.4731,-.0936;-1.019,-1.4088,-.3412;-.1641,.3868,1.8588;-1.1213,.5979,1.8309;-.071,-.3637,1.2202;1.3244,-.1363,-1.9357;.8389,-.7343,-1.3162;1.4706,-.6392,-2.7429;-.1645,2.1559,-1.639;.2035,2.8518,-2.1937;.296,1.3365,-1.9234;3.6177,1.7393,-.7599; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2004 GEPOL Volume 1053.7075 GEPOL Surface-area 847.8761 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04035732 606.52211252 -1293.56246985 -2142.15699277 848.59452292 -0.14069788 -1369.66985045 682.62949312 2.00646158 44.999997677998 44.999997677998 89.999995355996 -45.134979026866 -4.026744074105 -49.161723100972 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 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4388 -530.9372 -530.5850 -530.5812 -530.5694 -530.4523 -530.4465 -530.2689 -530.2097 -31.9449 -30.9289 -30.6941 -30.6135 -30.5259 -30.4222 -30.2448 -30.0648 -29.7156 -17.0315 -16.9368 -16.6220 -16.5020 -16.2893 -16.2095 -16.2013 -16.1614 -16.0728 -15.9458 -13.7269 -13.5511 -13.0660 -12.9061 -12.6389 -12.5475 -12.2871 -12.0789 -11.6828 -10.6910 -10.5625 -10.4701 -10.4003 -10.3706 -10.3158 -10.1992 -10.0486 2.8284 3.5231 3.7981 4.6778 4.7719 4.9724 5.6380 6.1021 6.2170 6.7685 7.4864 8.0491 8.1671 8.2551 9.2593 9.4357 9.6241 9.7491 10.3574 20.5036 21.0681 21.7087 22.3849 22.7684 23.2199 23.3663 23.9331 24.3035 24.5307 24.8726 25.0883 25.4029 25.7276 25.9967 26.2139 26.3618 26.7263 27.2724 27.4546 27.8737 28.0264 28.2533 28.8607 29.3826 29.7547 30.4702 30.8895 31.0847 31.2532 31.3578 31.6926 31.9484 32.0339 32.3734 32.6912 33.0292 33.6354 33.9937 34.1705 36.0195 36.2796 37.5820 38.0674 38.1984 39.1024 46.0999 46.7873 47.0359 47.1488 47.6161 47.7557 47.8112 47.9419 47.9945 48.0236 48.1004 48.1806 48.2163 48.2686 48.3364 48.4040 48.4778 48.5243 48.6218 48.6869 48.8617 48.8940 48.9554 49.2917 49.4694 49.9144 51.4716 51.6728 51.9640 52.8102 53.3282 53.7500 53.9913 54.1637 55.3206 64.9792 65.0744 67.5010 67.8936 68.1807 69.7340 70.0356 71.8009 72.1889 72.4130 72.6751 73.1114 73.2477 73.5784 74.8348 75.2931 75.8860 77.0895 79.2320 686.2864 687.8607 689.1020 692.3203 692.6563 693.0842 695.6171 696.9507 698.2754 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 23 24 25 26 27 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 H -0.901143 0.465022 0.463665 0.496166 0.473225 0.471316 -0.847857 0.484790 -0.900418 0.507455 0.485035 0.494452 -0.866129 0.473287 -0.895702 0.472450 -0.936006 0.467602 -0.933120 0.473776 0.472261 -0.898861 0.481719 0.473361 -0.895386 0.474028 0.471277 0.473734 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 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 H 8.9011 0.5350 0.5363 0.5038 0.5268 0.5287 8.8479 0.5152 8.9004 0.4925 0.5150 0.5055 8.8661 0.5267 8.8957 0.5276 8.9360 0.5324 8.9331 0.5262 0.5277 8.8989 0.5183 0.5266 8.8954 0.5260 0.5287 0.5263 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 1.0000 -0.9011 0.4650 0.4637 0.4962 0.4732 0.4713 -0.8479 0.4848 -0.9004 0.5075 0.4850 0.4945 -0.8661 0.4733 -0.8957 0.4724 -0.9360 0.4676 -0.9331 0.4738 0.4723 -0.8989 0.4817 0.4734 -0.8954 0.4740 0.4713 0.4737 1.6467 0.8019 0.7694 0.7826 0.7603 0.8041 1.7551 0.7493 1.6863 0.7629 0.7492 0.7850 1.6897 0.7600 1.6733 0.7986 1.6610 0.8057 1.6400 0.7967 0.8032 1.6948 0.7880 0.7621 1.6731 0.7605 0.7999 0.7607 1.6467 0.8019 0.7694 0.7826 0.7603 0.8041 1.7551 0.7493 1.6863 0.7629 0.7492 0.7850 1.6897 0.7600 1.6733 0.7986 1.6610 0.8057 1.6400 0.7967 0.8032 1.6948 0.7880 0.7621 1.6731 0.7605 0.7999 0.7607 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6889 0.7710 0.1614 0.1118 0.5648 0.2188 0.7617 0.1547 0.6473 0.7485 0.7485 0.1259 0.4898 0.5658 0.2759 0.2184 0.7616 0.6623 0.7613 0.1338 0.6410 0.1607 0.1549 0.6693 0.6409 0.6303 0.7593 0.1348 0.7611 0.6628 0 1 0 2 0 17 1 6 3 8 3 14 4 12 5 12 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 14 15 14 27 15 21 16 17 16 20 16 22 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010297930 -686.972451049958 -0.52145 0.13965 -0.38179 -1.01886 0.64960 -0.36926 -1.33665 0.27385 -1.06281 1.18814 3.02001 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.7064,-1.0835,-.6242;-2.8565,-.4109,.0651;-3.1643,-1.865,-.2999;1.8996,1.8147,.3751;.5949,-4.5452,-.0336;.0877,-2.4031,.1824;-2.8615,.8221,1.4489;-3.0699,1.7234,1.1801;.9978,2.2051,.6517;.497,1.4443,1.2068;-3.47,.6281,2.1697;.4902,2.2842,-.23;.3642,-4.0237,.742;1.1804,-3.9852,1.25;3.1222,1.0849,-.2619;2.6319,.5713,-.9402;-.0695,-1.472,-.094;-1.0216,-1.4085,-.3413;-.1631,.3878,1.8581;-1.1206,.5978,1.8331;-.0715,-.363,1.2194;1.3273,-.138,-1.9346;.8396,-.7347,-1.3159;1.4745,-.6416,-2.7412;-.1626,2.1538,-1.6404;.2031,2.8503,-2.1963;.2983,1.3347,-1.9252;3.6182,1.7425,-.761; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 606.3812183169 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 2.404e-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 0.016 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.7064,-1.0835,-.6242;-2.8565,-.4109,.0651;-3.1643,-1.865,-.2999;1.8996,1.8147,.3751;.5949,-4.5452,-.0336;.0877,-2.4031,.1824;-2.8615,.8221,1.4489;-3.0699,1.7234,1.1801;.9978,2.2051,.6517;.497,1.4443,1.2068;-3.47,.6281,2.1697;.4902,2.2842,-.23;.3642,-4.0237,.742;1.1804,-3.9852,1.25;3.1222,1.0849,-.2619;2.6319,.5713,-.9402;-.0695,-1.472,-.094;-1.0216,-1.4085,-.3413;-.1631,.3878,1.8581;-1.1206,.5978,1.8331;-.0715,-.363,1.2194;1.3273,-.138,-1.9346;.8396,-.7347,-1.3159;1.4745,-.6416,-2.7412;-.1626,2.1538,-1.6404;.2031,2.8503,-2.1963;.2983,1.3347,-1.9252;3.6182,1.7425,-.761; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2003 GEPOL Volume 1054.0030 GEPOL Surface-area 848.2208 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04037093 606.38121832 -1293.42158925 -2141.88921172 848.46762248 -0.14070001 -1369.66948390 682.62911297 2.00646216 45.000001143261 45.000001143261 90.000002286523 -45.134559144639 -4.026657177572 -49.161216322211 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 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 -531.4353 -530.9360 -530.6016 -530.5891 -530.5825 -530.4502 -530.4483 -530.2710 -530.2205 -31.9417 -30.9268 -30.6915 -30.6114 -30.5246 -30.4213 -30.2424 -30.0641 -29.7190 -17.0289 -16.9354 -16.6205 -16.4998 -16.2890 -16.2091 -16.2008 -16.1607 -16.0725 -15.9483 -13.7275 -13.5498 -13.0647 -12.9052 -12.6393 -12.5465 -12.2868 -12.0795 -11.6829 -10.6896 -10.5638 -10.4713 -10.4025 -10.3711 -10.3168 -10.2013 -10.0509 2.8271 3.5206 3.7930 4.6748 4.7663 4.9699 5.6349 6.1018 6.2104 6.7640 7.4824 8.0472 8.1619 8.2506 9.2564 9.4337 9.6216 9.7418 10.3542 20.5042 21.0757 21.7063 22.3857 22.7709 23.2243 23.3667 23.9322 24.3027 24.5282 24.8705 25.0861 25.4009 25.7236 25.9907 26.2063 26.3561 26.7238 27.2689 27.4466 27.8715 28.0233 28.2525 28.8572 29.3777 29.7563 30.4664 30.8848 31.0758 31.2455 31.3555 31.6876 31.9408 32.0277 32.3703 32.6806 33.0236 33.6324 33.9922 34.1618 36.0203 36.2809 37.5590 38.0666 38.1918 39.1032 46.0988 46.7899 47.0329 47.1512 47.6185 47.7577 47.8118 47.9418 47.9956 48.0254 48.1011 48.1788 48.2152 48.2708 48.3353 48.4028 48.4770 48.5212 48.6212 48.6865 48.8606 48.8924 48.9556 49.2907 49.4741 49.9151 51.4736 51.6788 51.9651 52.8049 53.3347 53.7463 53.9870 54.1641 55.3136 64.9762 65.0534 67.4869 67.8713 68.1637 69.7267 70.0323 71.7925 72.1843 72.3930 72.6537 73.1034 73.2301 73.5684 74.8262 75.2874 75.8676 77.0880 79.2236 686.2799 687.8503 689.0857 692.3121 692.6428 693.0777 695.6059 696.9383 698.2733 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 23 24 25 26 27 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 H -0.901229 0.464996 0.463704 0.496152 0.473322 0.471343 -0.847889 0.484784 -0.900417 0.507457 0.485009 0.494480 -0.866507 0.473453 -0.895886 0.472474 -0.935931 0.467628 -0.933062 0.473777 0.472293 -0.898832 0.481696 0.473347 -0.895486 0.474127 0.471316 0.473881 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 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 H 8.9012 0.5350 0.5363 0.5038 0.5267 0.5287 8.8479 0.5152 8.9004 0.4925 0.5150 0.5055 8.8665 0.5265 8.8959 0.5275 8.9359 0.5324 8.9331 0.5262 0.5277 8.8988 0.5183 0.5267 8.8955 0.5259 0.5287 0.5261 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 1.0000 -0.9012 0.4650 0.4637 0.4962 0.4733 0.4713 -0.8479 0.4848 -0.9004 0.5075 0.4850 0.4945 -0.8665 0.4735 -0.8959 0.4725 -0.9359 0.4676 -0.9331 0.4738 0.4723 -0.8988 0.4817 0.4733 -0.8955 0.4741 0.4713 0.4739 1.6466 0.8019 0.7694 0.7826 0.7602 0.8041 1.7551 0.7493 1.6863 0.7629 0.7492 0.7849 1.6892 0.7599 1.6731 0.7985 1.6611 0.8057 1.6401 0.7967 0.8032 1.6948 0.7881 0.7621 1.6730 0.7604 0.7999 0.7606 1.6466 0.8019 0.7694 0.7826 0.7602 0.8041 1.7551 0.7493 1.6863 0.7629 0.7492 0.7849 1.6892 0.7599 1.6731 0.7985 1.6611 0.8057 1.6401 0.7967 0.8032 1.6948 0.7881 0.7621 1.6730 0.7604 0.7999 0.7606 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6889 0.7710 0.1613 0.1118 0.5649 0.2187 0.7616 0.1545 0.6475 0.7486 0.7486 0.1258 0.4897 0.5657 0.2759 0.2184 0.7615 0.6623 0.7612 0.1337 0.6411 0.1607 0.1548 0.6694 0.6408 0.6305 0.7593 0.1347 0.7610 0.6628 0 1 0 2 0 17 1 6 3 8 3 14 4 12 5 12 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 14 15 14 27 15 21 16 17 16 20 16 22 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010293375 -686.972482168047 -0.52880 0.14017 -0.38862 -1.01896 0.65030 -0.36866 -1.33185 0.27355 -1.05830 1.18614 3.01494 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.7163,-1.0837,-.6204;-2.8657,-.412,.0698;-3.1741,-1.8661,-.2966;1.8993,1.8189,.3753;.5935,-4.545,-.0406;.0808,-2.401,.1807;-2.8641,.8199,1.454;-3.0742,1.7213,1.1865;.9961,2.2079,.6488;.4947,1.4476,1.2052;-3.4708,.6247,2.1763;.4899,2.2837,-.2342;.3663,-4.0245,.7369;1.1852,-3.9849,1.2428;3.1262,1.0903,-.2594;2.6385,.5757,-.9389;-.0762,-1.4701,-.0949;-1.0279,-1.4055,-.3427;-.1617,.3898,1.8567;-1.119,.6004,1.8327;-.0719,-.361,1.2176;1.3347,-.1422,-1.9315;.8472,-.7377,-1.3119;1.4826,-.6473,-2.737;-.1594,2.1489,-1.6456;.2079,2.8457,-2.2013;.3025,1.3295,-1.9276;3.6252,1.7474,-.7583; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 606.0434667404 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 2.406e-02 Time for diagonalization 0.010 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 0.021 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.7163,-1.0837,-.6204;-2.8657,-.412,.0698;-3.1741,-1.8661,-.2966;1.8993,1.8189,.3753;.5935,-4.545,-.0406;.0808,-2.401,.1807;-2.8641,.8199,1.454;-3.0742,1.7213,1.1865;.9961,2.2079,.6488;.4947,1.4476,1.2052;-3.4708,.6247,2.1763;.4899,2.2837,-.2342;.3663,-4.0245,.7369;1.1852,-3.9849,1.2428;3.1262,1.0903,-.2594;2.6385,.5757,-.9389;-.0762,-1.4701,-.0949;-1.0279,-1.4055,-.3427;-.1617,.3898,1.8567;-1.119,.6004,1.8327;-.0719,-.361,1.2176;1.3347,-.1422,-1.9315;.8472,-.7377,-1.3119;1.4826,-.6473,-2.737;-.1594,2.1489,-1.6456;.2079,2.8457,-2.2013;.3025,1.3295,-1.9276;3.6252,1.7474,-.7583; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2005 GEPOL Volume 1054.6116 GEPOL Surface-area 848.8703 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04031749 606.04346674 -1293.08378423 -2141.22500416 848.14121994 -0.14067467 -1369.65806663 682.61774914 2.00647884 45.000003555922 45.000003555922 90.000007111844 -45.133208710216 -4.026445433755 -49.159654143971 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 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 -531.4380 -530.9362 -530.5935 -530.5884 -530.5791 -530.4526 -530.4515 -530.2695 -530.2189 -31.9385 -30.9238 -30.6826 -30.6050 -30.5169 -30.4179 -30.2381 -30.0628 -29.7215 -17.0269 -16.9331 -16.6158 -16.4970 -16.2847 -16.2044 -16.1971 -16.1568 -16.0724 -15.9498 -13.7269 -13.5451 -13.0593 -12.8974 -12.6349 -12.5464 -12.2826 -12.0791 -11.6809 -10.6882 -10.5626 -10.4696 -10.4003 -10.3709 -10.3165 -10.2012 -10.0495 2.8254 3.5162 3.7878 4.6700 4.7580 4.9654 5.6293 6.1007 6.2051 6.7555 7.4762 8.0467 8.1523 8.2442 9.2505 9.4261 9.6103 9.7319 10.3481 20.5101 21.0834 21.7008 22.3896 22.7736 23.2319 23.3698 23.9327 24.3020 24.5264 24.8678 25.0883 25.4018 25.7230 25.9858 26.2014 26.3508 26.7219 27.2658 27.4361 27.8674 28.0128 28.2469 28.8563 29.3693 29.7618 30.4520 30.8835 31.0614 31.2399 31.3527 31.6768 31.9282 32.0188 32.3715 32.6570 33.0224 33.6210 33.9886 34.1560 36.0084 36.2577 37.5437 38.0555 38.1844 39.1023 46.0963 46.7913 47.0189 47.1545 47.6266 47.7624 47.8159 47.9421 47.9989 48.0291 48.1037 48.1776 48.2188 48.2719 48.3404 48.4041 48.4764 48.5221 48.6187 48.6853 48.8633 48.8922 48.9543 49.2915 49.4741 49.9166 51.4791 51.6884 51.9724 52.8045 53.3537 53.7482 53.9906 54.1594 55.3129 64.9715 65.0300 67.4642 67.8485 68.1404 69.7023 70.0112 71.7688 72.1691 72.3709 72.6295 73.0837 73.2006 73.5512 74.8154 75.2650 75.8386 77.0656 79.2112 686.2756 687.8363 689.0757 692.3058 692.6261 693.0612 695.5866 696.9196 698.2624 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 23 24 25 26 27 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 H -0.901341 0.464924 0.463623 0.496103 0.473217 0.471200 -0.847864 0.484718 -0.900466 0.507544 0.484953 0.494508 -0.866686 0.473437 -0.895810 0.472408 -0.935501 0.467524 -0.932813 0.473713 0.472443 -0.898707 0.481568 0.473332 -0.895373 0.474216 0.471284 0.473844 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 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 H 8.9013 0.5351 0.5364 0.5039 0.5268 0.5288 8.8479 0.5153 8.9005 0.4925 0.5150 0.5055 8.8667 0.5266 8.8958 0.5276 8.9355 0.5325 8.9328 0.5263 0.5276 8.8987 0.5184 0.5267 8.8954 0.5258 0.5287 0.5262 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 1.0000 -0.9013 0.4649 0.4636 0.4961 0.4732 0.4712 -0.8479 0.4847 -0.9005 0.5075 0.4850 0.4945 -0.8667 0.4734 -0.8958 0.4724 -0.9355 0.4675 -0.9328 0.4737 0.4724 -0.8987 0.4816 0.4733 -0.8954 0.4742 0.4713 0.4738 1.6463 0.8020 0.7695 0.7827 0.7603 0.8042 1.7550 0.7493 1.6863 0.7628 0.7492 0.7848 1.6886 0.7600 1.6731 0.7985 1.6615 0.8059 1.6405 0.7967 0.8031 1.6948 0.7882 0.7621 1.6731 0.7603 0.7999 0.7606 1.6463 0.8020 0.7695 0.7827 0.7603 0.8042 1.7550 0.7493 1.6863 0.7628 0.7492 0.7848 1.6886 0.7600 1.6731 0.7985 1.6615 0.8059 1.6405 0.7967 0.8031 1.6948 0.7882 0.7621 1.6731 0.7603 0.7999 0.7606 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6889 0.7710 0.1610 0.1120 0.5654 0.2183 0.7616 0.1540 0.6480 0.7486 0.7486 0.1255 0.4894 0.5655 0.2761 0.2186 0.7615 0.6628 0.7612 0.1332 0.6416 0.1606 0.1542 0.6697 0.6407 0.6312 0.7593 0.1346 0.7609 0.6630 0 1 0 2 0 17 1 6 3 8 3 14 4 12 5 12 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 14 15 14 27 15 21 16 17 16 20 16 22 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010282257 -686.972476377549 -0.52147 0.14201 -0.37945 -1.01842 0.65309 -0.36533 -1.32980 0.27338 -1.05642 1.18046 3.00048 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.7419,-1.0846,-.611;-2.8868,-.4132,.0806;-3.198,-1.8673,-.2848;1.9006,1.831,.3751;.5976,-4.5383,-.0627;.0706,-2.3935,.1768;-2.8705,.8152,1.4678;-3.0868,1.7162,1.2038;.9932,2.2141,.6406;.493,1.4529,1.1988;-3.4728,.6148,2.1924;.4918,2.2813,-.2465;.3703,-4.0266,.7207;1.1882,-3.9893,1.2291;3.1388,1.1059,-.2511;2.6568,.5806,-.9264;-.0934,-1.4643,-.0975;-1.0465,-1.4039,-.34;-.1593,.3962,1.852;-1.1168,.6062,1.8359;-.0756,-.3548,1.2119;1.3573,-.1534,-1.9223;.8523,-.741,-1.3095;1.5085,-.661,-2.7256;-.1497,2.1349,-1.6589;.2147,2.8334,-2.2149;.3191,1.3179,-1.9356;3.6347,1.7615,-.7563; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 605.2282566753 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 2.405e-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 0.009 sec Total time needed 0.016 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.7419,-1.0846,-.611;-2.8868,-.4132,.0806;-3.198,-1.8673,-.2848;1.9006,1.831,.3751;.5976,-4.5383,-.0627;.0706,-2.3935,.1768;-2.8705,.8152,1.4678;-3.0868,1.7162,1.2038;.9932,2.2141,.6406;.493,1.4529,1.1988;-3.4728,.6148,2.1924;.4918,2.2813,-.2465;.3703,-4.0266,.7207;1.1882,-3.9893,1.2291;3.1388,1.1059,-.2511;2.6568,.5806,-.9264;-.0934,-1.4643,-.0975;-1.0465,-1.4039,-.34;-.1593,.3962,1.852;-1.1168,.6062,1.8359;-.0756,-.3548,1.2119;1.3573,-.1534,-1.9223;.8523,-.741,-1.3095;1.5085,-.661,-2.7256;-.1497,2.1349,-1.6589;.2147,2.8334,-2.2149;.3191,1.3179,-1.9356;3.6347,1.7615,-.7563; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2008 GEPOL Volume 1055.9539 GEPOL Surface-area 850.5257 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04017805 605.22825668 -1292.26843472 -2139.61189733 847.34346260 -0.14065036 -1369.65184071 682.61166267 2.00648761 45.000001641471 45.000001641471 90.000003282941 -45.132272402491 -4.026103629531 -49.158376032022 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 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 -531.4398 -530.9350 -530.5947 -530.5876 -530.5827 -530.4611 -530.4515 -530.2670 -530.2261 -31.9346 -30.9193 -30.6736 -30.6007 -30.5148 -30.4175 -30.2334 -30.0645 -29.7318 -17.0268 -16.9301 -16.6079 -16.4919 -16.2808 -16.2056 -16.1957 -16.1556 -16.0774 -15.9563 -13.7283 -13.5369 -13.0534 -12.8867 -12.6317 -12.5465 -12.2767 -12.0816 -11.6800 -10.6851 -10.5647 -10.4710 -10.3984 -10.3729 -10.3191 -10.2045 -10.0545 2.8242 3.5074 3.7845 4.6664 4.7511 4.9598 5.6198 6.1008 6.2065 6.7388 7.4637 8.0453 8.1295 8.2253 9.2351 9.4128 9.5849 9.7039 10.3453 20.5233 21.0914 21.6892 22.4037 22.7879 23.2495 23.3776 23.9323 24.3076 24.5189 24.8622 25.0895 25.3957 25.7274 25.9858 26.1967 26.3500 26.7299 27.2633 27.4302 27.8635 28.0059 28.2318 28.8478 29.3470 29.7719 30.4309 30.8813 31.0307 31.2253 31.3494 31.6645 31.9086 32.0098 32.3681 32.6073 33.0151 33.6066 33.9872 34.1346 35.9836 36.2352 37.4941 38.0328 38.1744 39.1061 46.0955 46.7951 46.9947 47.1531 47.6326 47.7651 47.8159 47.9409 48.0040 48.0337 48.1023 48.1753 48.2212 48.2730 48.3441 48.4032 48.4726 48.5258 48.6131 48.6859 48.8647 48.8894 48.9561 49.2941 49.4752 49.9242 51.4897 51.6951 51.9860 52.7979 53.3923 53.7532 53.9851 54.1500 55.2937 64.9666 65.0238 67.4307 67.8070 68.1049 69.6591 69.9851 71.7466 72.1472 72.3434 72.5884 73.0560 73.1518 73.5241 74.7774 75.2318 75.7438 77.0259 79.2222 686.2663 687.8139 689.0482 692.2828 692.5827 693.0209 695.5452 696.8718 698.2535 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 23 24 25 26 27 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 H -0.901579 0.464725 0.463445 0.496030 0.473083 0.470990 -0.847876 0.484578 -0.900584 0.507790 0.484802 0.494589 -0.867168 0.473254 -0.895643 0.472230 -0.934357 0.467343 -0.932352 0.473616 0.472845 -0.898495 0.481229 0.473239 -0.895073 0.474388 0.471210 0.473740 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 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 H 8.9016 0.5353 0.5366 0.5040 0.5269 0.5290 8.8479 0.5154 8.9006 0.4922 0.5152 0.5054 8.8672 0.5267 8.8956 0.5278 8.9344 0.5327 8.9324 0.5264 0.5272 8.8985 0.5188 0.5268 8.8951 0.5256 0.5288 0.5263 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 1.0000 -0.9016 0.4647 0.4634 0.4960 0.4731 0.4710 -0.8479 0.4846 -0.9006 0.5078 0.4848 0.4946 -0.8672 0.4733 -0.8956 0.4722 -0.9344 0.4673 -0.9324 0.4736 0.4728 -0.8985 0.4812 0.4732 -0.8951 0.4744 0.4712 0.4737 1.6458 0.8022 0.7696 0.7829 0.7605 0.8043 1.7548 0.7494 1.6863 0.7623 0.7494 0.7846 1.6873 0.7602 1.6731 0.7985 1.6627 0.8063 1.6412 0.7967 0.8026 1.6946 0.7885 0.7622 1.6735 0.7602 0.8000 0.7607 1.6458 0.8022 0.7696 0.7829 0.7605 0.8043 1.7548 0.7494 1.6863 0.7623 0.7494 0.7846 1.6873 0.7602 1.6731 0.7985 1.6627 0.8063 1.6412 0.7967 0.8026 1.6946 0.7885 0.7622 1.6735 0.7602 0.8000 0.7607 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6890 0.7712 0.1603 0.1122 0.5668 0.2170 0.7617 0.1527 0.6494 0.7488 0.7488 0.1248 0.4884 0.5650 0.2766 0.2189 0.7616 0.6641 0.7613 0.1319 0.6428 0.1607 0.1530 0.6705 0.6402 0.6327 0.7595 0.1344 0.7607 0.6632 0 1 0 2 0 17 1 6 3 8 3 14 4 12 5 12 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 14 15 14 27 15 21 16 17 16 20 16 22 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010254929 -686.972486181551 -0.51940 0.14514 -0.37426 -1.02099 0.65967 -0.36133 -1.31828 0.27288 -1.04540 1.16769 2.96803 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.7518,-1.085,-.6054;-2.8938,-.4144,.0876;-3.2069,-1.8677,-.2783;1.9007,1.8359,.3748;.5991,-4.5333,-.0731;.0635,-2.3923,.1747;-2.8735,.8137,1.475;-3.0948,1.7141,1.2133;.9915,2.2168,.6356;.4919,1.4554,1.1946;-3.4723,.6096,2.2014;.4931,2.2795,-.2535;.3704,-4.0273,.7134;1.1891,-3.9891,1.2192;3.1441,1.1125,-.2464;2.6648,.5825,-.9196;-.1,-1.4628,-.0985;-1.0527,-1.402,-.3419;-.1593,.3998,1.8487;-1.1171,.6085,1.8388;-.0791,-.3516,1.2085;1.3666,-.1583,-1.918;.857,-.7425,-1.3063;1.5204,-.6687,-2.7191;-.1446,2.1291,-1.6663;.2188,2.8271,-2.223;.3277,1.3132,-1.94;3.6367,1.7682,-.7537; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 604.9430575176 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 2.403e-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 0.017 sec Total time needed 0.024 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.7518,-1.085,-.6054;-2.8938,-.4144,.0876;-3.2069,-1.8677,-.2783;1.9007,1.8359,.3748;.5991,-4.5333,-.0731;.0635,-2.3923,.1747;-2.8735,.8137,1.475;-3.0948,1.7141,1.2133;.9915,2.2168,.6356;.4919,1.4554,1.1946;-3.4723,.6096,2.2014;.4931,2.2795,-.2535;.3704,-4.0273,.7134;1.1891,-3.9891,1.2192;3.1441,1.1125,-.2464;2.6648,.5825,-.9196;-.1,-1.4628,-.0985;-1.0527,-1.402,-.3419;-.1593,.3998,1.8487;-1.1171,.6085,1.8388;-.0791,-.3516,1.2085;1.3666,-.1583,-1.918;.857,-.7425,-1.3063;1.5204,-.6687,-2.7191;-.1446,2.1291,-1.6663;.2188,2.8271,-2.223;.3277,1.3132,-1.94;3.6367,1.7682,-.7537; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2008 GEPOL Volume 1056.2577 GEPOL Surface-area 851.0059 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04013483 604.94305752 -1291.98319234 -2139.03892585 847.05573350 -0.14070071 -1369.65615018 682.61601535 2.00648112 44.999999969154 44.999999969154 89.999999938308 -45.132769330390 -4.026058449990 -49.158827780380 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 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 -531.4367 -530.9320 -530.5970 -530.5867 -530.5821 -530.4639 -530.4499 -530.2632 -530.2352 -31.9348 -30.9184 -30.6757 -30.6036 -30.5199 -30.4204 -30.2330 -30.0675 -29.7364 -17.0280 -16.9309 -16.6073 -16.4898 -16.2823 -16.2054 -16.1971 -16.1556 -16.0803 -15.9569 -13.7301 -13.5357 -13.0531 -12.8879 -12.6332 -12.5450 -12.2813 -12.0829 -11.6817 -10.6836 -10.5661 -10.4728 -10.4002 -10.3732 -10.3207 -10.2073 -10.0542 2.8255 3.5049 3.7871 4.6685 4.7545 4.9596 5.6191 6.1019 6.2102 6.7367 7.4609 8.0470 8.1201 8.2211 9.2325 9.4126 9.5771 9.6949 10.3498 20.5293 21.0917 21.6819 22.4070 22.7894 23.2488 23.3787 23.9297 24.3107 24.5168 24.8618 25.0946 25.3988 25.7308 25.9913 26.1996 26.3567 26.7349 27.2738 27.4376 27.8642 28.0058 28.2290 28.8471 29.3390 29.7738 30.4192 30.8821 31.0254 31.2331 31.3517 31.6596 31.9036 32.0141 32.3693 32.5909 33.0206 33.6090 33.9840 34.1286 35.9690 36.2290 37.4730 38.0239 38.1742 39.1062 46.0973 46.7960 46.9860 47.1502 47.6291 47.7621 47.8117 47.9401 48.0046 48.0341 48.1015 48.1738 48.2198 48.2720 48.3444 48.4025 48.4691 48.5267 48.6103 48.6834 48.8616 48.8860 48.9542 49.2944 49.4785 49.9286 51.4951 51.6978 51.9906 52.8004 53.4089 53.7534 53.9853 54.1515 55.2822 64.9681 65.0321 67.4299 67.8017 68.1058 69.6468 69.9817 71.7566 72.1454 72.3412 72.5823 73.0505 73.1500 73.5235 74.7746 75.2205 75.7167 77.0277 79.2436 686.2672 687.8105 689.0461 692.2805 692.5691 693.0084 695.5301 696.8557 698.2590 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 23 24 25 26 27 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 H -0.901645 0.464625 0.463340 0.495980 0.473030 0.470999 -0.847811 0.484532 -0.900553 0.507908 0.484712 0.494597 -0.867145 0.473153 -0.895475 0.472127 -0.934254 0.467342 -0.932349 0.473647 0.473011 -0.898396 0.481084 0.473195 -0.894991 0.474428 0.471215 0.473695 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 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 H 8.9016 0.5354 0.5367 0.5040 0.5270 0.5290 8.8478 0.5155 8.9006 0.4921 0.5153 0.5054 8.8671 0.5268 8.8955 0.5279 8.9343 0.5327 8.9323 0.5264 0.5270 8.8984 0.5189 0.5268 8.8950 0.5256 0.5288 0.5263 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 1.0000 -0.9016 0.4646 0.4633 0.4960 0.4730 0.4710 -0.8478 0.4845 -0.9006 0.5079 0.4847 0.4946 -0.8671 0.4732 -0.8955 0.4721 -0.9343 0.4673 -0.9323 0.4736 0.4730 -0.8984 0.4811 0.4732 -0.8950 0.4744 0.4712 0.4737 1.6455 0.8023 0.7697 0.7829 0.7605 0.8042 1.7548 0.7495 1.6863 0.7621 0.7494 0.7846 1.6873 0.7603 1.6732 0.7986 1.6628 0.8063 1.6411 0.7966 0.8024 1.6946 0.7886 0.7622 1.6736 0.7602 0.8000 0.7608 1.6455 0.8023 0.7697 0.7829 0.7605 0.8042 1.7548 0.7495 1.6863 0.7621 0.7494 0.7846 1.6873 0.7603 1.6732 0.7986 1.6628 0.8063 1.6411 0.7966 0.8024 1.6946 0.7886 0.7622 1.6736 0.7602 0.8000 0.7608 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6890 0.7713 0.1600 0.1122 0.5673 0.2165 0.7618 0.1525 0.6496 0.7488 0.7488 0.1246 0.4882 0.5648 0.2766 0.2190 0.7617 0.6648 0.7614 0.1314 0.6432 0.1608 0.1526 0.6706 0.6399 0.6333 0.7595 0.1343 0.7607 0.6633 0 1 0 2 0 17 1 6 3 8 3 14 4 12 5 12 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 14 15 14 27 15 21 16 17 16 20 16 22 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010245727 -686.972496562562 -0.51597 0.14624 -0.36974 -1.02404 0.66229 -0.36175 -1.31305 0.27245 -1.04059 1.16207 2.95374 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.7518,-1.085,-.6054;-2.8938,-.4144,.0876;-3.2069,-1.8677,-.2783;1.9007,1.8359,.3748;.5991,-4.5333,-.0731;.0635,-2.3923,.1747;-2.8735,.8137,1.475;-3.0948,1.7141,1.2133;.9915,2.2168,.6356;.4919,1.4554,1.1946;-3.4723,.6096,2.2014;.4931,2.2795,-.2535;.3704,-4.0273,.7134;1.1891,-3.9891,1.2192;3.1441,1.1125,-.2464;2.6648,.5825,-.9196;-.1,-1.4628,-.0985;-1.0527,-1.402,-.3419;-.1593,.3998,1.8487;-1.1171,.6085,1.8388;-.0791,-.3516,1.2085;1.3666,-.1583,-1.918;.857,-.7425,-1.3063;1.5204,-.6687,-2.7191;-.1446,2.1291,-1.6663;.2188,2.8271,-2.223;.3277,1.3132,-1.94;3.6367,1.7682,-.7537; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 604.9430575176 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 2.403e-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 0.019 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.7518,-1.085,-.6054;-2.8938,-.4144,.0876;-3.2069,-1.8677,-.2783;1.9007,1.8359,.3748;.5991,-4.5333,-.0731;.0635,-2.3923,.1747;-2.8735,.8137,1.475;-3.0948,1.7141,1.2133;.9915,2.2168,.6356;.4919,1.4554,1.1946;-3.4723,.6096,2.2014;.4931,2.2795,-.2535;.3704,-4.0273,.7134;1.1891,-3.9891,1.2192;3.1441,1.1125,-.2464;2.6648,.5825,-.9196;-.1,-1.4628,-.0985;-1.0527,-1.402,-.3419;-.1593,.3998,1.8487;-1.1171,.6085,1.8388;-.0791,-.3516,1.2085;1.3666,-.1583,-1.918;.857,-.7425,-1.3063;1.5204,-.6687,-2.7191;-.1446,2.1291,-1.6663;.2188,2.8271,-2.223;.3277,1.3132,-1.94;3.6367,1.7682,-.7537; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2008 GEPOL Volume 1056.2577 GEPOL Surface-area 851.0059 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04011889 604.94305752 -1291.98317640 -2139.03796377 847.05478736 -0.14070021 -1369.65501801 682.61489913 2.00648275 44.999999969789 44.999999969789 89.999999939578 -45.132738336182 -4.026057279100 -49.158795615282 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 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 -531.4374 -530.9330 -530.5953 -530.5840 -530.5793 -530.4629 -530.4500 -530.2628 -530.2314 -31.9349 -30.9185 -30.6747 -30.6029 -30.5188 -30.4197 -30.2325 -30.0670 -29.7354 -17.0283 -16.9309 -16.6067 -16.4900 -16.2814 -16.2046 -16.1963 -16.1550 -16.0798 -15.9563 -13.7300 -13.5352 -13.0529 -12.8873 -12.6326 -12.5448 -12.2805 -12.0827 -11.6812 -10.6839 -10.5657 -10.4722 -10.3994 -10.3730 -10.3201 -10.2066 -10.0536 2.8257 3.5051 3.7877 4.6688 4.7549 4.9598 5.6192 6.1018 6.2108 6.7371 7.4612 8.0472 8.1207 8.2214 9.2327 9.4128 9.5776 9.6956 10.3498 20.5295 21.0918 21.6817 22.4073 22.7897 23.2492 23.3789 23.9300 24.3110 24.5172 24.8621 25.0949 25.3992 25.7313 25.9920 26.2001 26.3573 26.7351 27.2743 27.4381 27.8646 28.0062 28.2293 28.8474 29.3393 29.7737 30.4195 30.8826 31.0258 31.2336 31.3516 31.6604 31.9043 32.0147 32.3695 32.5915 33.0210 33.6093 33.9844 34.1289 35.9693 36.2293 37.4734 38.0243 38.1748 39.1066 46.0975 46.7959 46.9863 47.1505 47.6295 47.7625 47.8123 47.9402 48.0049 48.0342 48.1019 48.1742 48.2204 48.2722 48.3453 48.4030 48.4698 48.5273 48.6107 48.6838 48.8624 48.8867 48.9547 49.2944 49.4788 49.9291 51.4955 51.6981 51.9910 52.8007 53.4093 53.7541 53.9855 54.1519 55.2826 64.9680 65.0331 67.4304 67.8023 68.1062 69.6471 69.9818 71.7568 72.1456 72.3418 72.5832 73.0509 73.1507 73.5239 74.7750 75.2207 75.7175 77.0278 79.2433 686.2680 687.8115 689.0476 692.2811 692.5709 693.0088 695.5311 696.8579 698.2590 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 23 24 25 26 27 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 H -0.901646 0.464615 0.463337 0.495980 0.473000 0.470976 -0.847826 0.484530 -0.900570 0.507909 0.484720 0.494596 -0.867106 0.473139 -0.895429 0.472111 -0.934189 0.467324 -0.932332 0.473650 0.472997 -0.898399 0.481077 0.473187 -0.894959 0.474429 0.471198 0.473680 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 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 H 8.9016 0.5354 0.5367 0.5040 0.5270 0.5290 8.8478 0.5155 8.9006 0.4921 0.5153 0.5054 8.8671 0.5269 8.8954 0.5279 8.9342 0.5327 8.9323 0.5263 0.5270 8.8984 0.5189 0.5268 8.8950 0.5256 0.5288 0.5263 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 1.0000 -0.9016 0.4646 0.4633 0.4960 0.4730 0.4710 -0.8478 0.4845 -0.9006 0.5079 0.4847 0.4946 -0.8671 0.4731 -0.8954 0.4721 -0.9342 0.4673 -0.9323 0.4737 0.4730 -0.8984 0.4811 0.4732 -0.8950 0.4744 0.4712 0.4737 1.6455 0.8023 0.7697 0.7829 0.7606 0.8042 1.7548 0.7495 1.6863 0.7621 0.7494 0.7846 1.6873 0.7603 1.6733 0.7986 1.6629 0.8063 1.6412 0.7966 0.8024 1.6945 0.7886 0.7622 1.6736 0.7602 0.8000 0.7608 1.6455 0.8023 0.7697 0.7829 0.7606 0.8042 1.7548 0.7495 1.6863 0.7621 0.7494 0.7846 1.6873 0.7603 1.6733 0.7986 1.6629 0.8063 1.6412 0.7966 0.8024 1.6945 0.7886 0.7622 1.6736 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