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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.6072,.7761,.0553;-1.7173,.3879,.7915;-.7138,2.1025,-.3329;.5558,.5788,.8036;-.5709,-.0689,-1.1901;-.4626,-1.0977,-1.033;.1137,.225,-1.9016;2.1161,2.876,-1.1322;-1.9727,-3.0543,1.6792;-1.0162,-.3936,3.1739;1.1264,.6349,-2.929;1.7557,1.2143,-2.4392;-.3299,-2.5243,-.8331;-.5713,-2.7266,.1119;.6911,1.2136,-3.5658;.6051,-2.744,-.9115;-1.0092,-3.064,1.6628;-.7452,-2.3412,2.2702;2.7326,2.1869,-1.4068;2.8262,1.6353,-.6219;-.3192,-1.0241,3.3868;.4641,-.6465,2.9727; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 661.6152750912 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 2.091e-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 0.010 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.6072,.7761,.0553;-1.7173,.3879,.7915;-.7138,2.1025,-.3329;.5558,.5788,.8036;-.5709,-.0689,-1.1901;-.4626,-1.0977,-1.033;.1137,.225,-1.9016;2.1161,2.876,-1.1322;-1.9727,-3.0543,1.6792;-1.0162,-.3936,3.1739;1.1264,.6349,-2.929;1.7557,1.2143,-2.4392;-.3299,-2.5243,-.8331;-.5713,-2.7266,.1119;.6911,1.2136,-3.5658;.6051,-2.744,-.9115;-1.0092,-3.064,1.6628;-.7452,-2.3412,2.2702;2.7326,2.1869,-1.4068;2.8262,1.6353,-.6219;-.3192,-1.0241,3.3868;.4641,-.6465,2.9727; 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 1585 GEPOL Volume 1056.2478 GEPOL Surface-area 802.9068 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72401757 661.61527509 -1443.33929266 -2402.34499895 959.00570629 -0.06523099 -1558.65339948 776.92938191 2.00617126 46.000075837452 46.000075837452 92.000151674904 -49.233002555981 -4.183413965800 -53.416416521781 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5828 -681.5798 -681.5769 -531.0715 -530.6581 -530.5688 -530.5408 -530.5376 -530.2595 -192.1810 -35.6401 -34.3431 -34.2860 -31.4056 -30.7521 -30.6170 -30.4358 -30.2065 -29.9452 -17.6147 -17.3002 -16.3306 -16.3143 -16.1751 -16.1256 -15.9718 -15.9466 -15.2541 -14.9887 -13.5520 -13.1173 -12.9708 -12.9534 -12.6132 -12.4316 -12.3746 -12.2157 -11.9658 -11.8206 -11.4819 -11.2509 -10.5376 -10.4097 -10.3364 -10.2864 -10.1521 3.0910 3.4545 4.2953 4.8707 5.1905 5.8070 6.1202 6.7886 7.3351 7.9016 8.0860 8.4039 8.6568 9.3665 10.2477 10.4801 11.4326 13.0358 13.9276 15.0282 22.0647 22.3844 22.5792 22.7706 23.5545 24.1248 24.6490 25.0425 25.2846 25.5286 26.1731 26.5646 26.8468 27.3857 27.6087 28.1254 28.2571 28.7210 29.6380 29.8654 30.0423 30.6837 31.0194 31.3712 31.6122 31.9617 32.1548 32.2878 32.4431 32.7277 33.3559 33.5251 33.8236 34.0001 34.3638 34.5100 35.1698 35.6347 36.0846 36.2277 37.0025 37.4302 37.8066 38.5087 39.2276 40.7692 42.0351 45.1603 46.0121 46.2823 47.0461 47.2678 47.5178 47.7384 47.9092 48.0709 48.1080 48.1875 48.3017 48.4033 48.4670 48.5382 48.6571 48.6841 48.9177 49.0115 49.0944 49.2270 49.8830 51.6405 52.0543 52.5147 52.7816 53.4326 53.9212 56.4221 57.2490 60.3129 64.9051 65.1092 67.1401 67.3712 68.2999 68.6650 69.1814 69.5721 70.0009 72.4419 72.5659 74.4568 74.5453 75.6742 76.7455 80.4417 82.5386 87.9983 88.8847 89.1130 270.2172 686.9800 687.8367 691.7265 694.1403 696.0180 698.6685 890.5590 891.5996 899.4485 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.690353 -0.395889 -0.394063 -0.404823 -0.820181 0.529634 0.524308 0.474598 0.464931 0.469899 -0.901556 0.476617 -0.909346 0.482185 0.474814 0.474608 -0.907082 0.465319 -0.865415 0.474131 -0.871736 0.468691 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3096 9.3959 9.3941 9.4048 8.8202 0.4704 0.4757 0.5254 0.5351 0.5301 8.9016 0.5234 8.9093 0.5178 0.5252 0.5254 8.9071 0.5347 8.8654 0.5259 8.8717 0.5313 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 0.6904 -0.3959 -0.3941 -0.4048 -0.8202 0.5296 0.5243 0.4746 0.4649 0.4699 -0.9016 0.4766 -0.9093 0.4822 0.4748 0.4746 -0.9071 0.4653 -0.8654 0.4741 -0.8717 0.4687 3.6912 1.0028 1.0049 0.9973 1.8128 0.7375 0.7469 0.7610 0.7679 0.7700 1.6705 0.7970 1.6611 0.7939 0.7598 0.7600 1.6448 0.8086 1.6950 0.7623 1.6835 0.7727 3.6912 1.0028 1.0049 0.9973 1.8128 0.7375 0.7469 0.7610 0.7679 0.7700 1.6705 0.7970 1.6611 0.7939 0.7598 0.7600 1.6448 0.8086 1.6950 0.7623 1.6835 0.7727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9541 0.9675 0.9332 0.7550 0.4905 0.5126 0.2425 0.2284 0.7574 0.7689 0.7556 0.6409 0.7594 0.1551 0.6137 0.7589 0.1783 0.6630 0.1452 0.7565 0.7545 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007771021 -781.663557911785 6.33475 -5.16099 1.17375 -8.92459 9.03691 0.11232 -2.64020 2.07516 -0.56505 1.30751 3.32343 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.6071,.7809,.0523;-1.7156,.3987,.7964;-.7126,2.1062,-.3412;.5588,.5913,.7967;-.5736,-.069,-1.1896;-.4672,-1.0973,-1.029;.1098,.2213,-1.9047;2.1194,2.8759,-1.1311;-1.9721,-3.0563,1.6762;-1.0182,-.3999,3.1793;1.1247,.6328,-2.929;1.7532,1.2103,-2.434;-.3275,-2.5241,-.8297;-.5699,-2.7294,.1144;.6909,1.2148,-3.563;.6086,-2.7408,-.9067;-1.0096,-3.0701,1.6633;-.7445,-2.3464,2.2702;2.7324,2.1855,-1.4069;2.8294,1.6368,-.6209;-.3181,-1.0293,3.3827;.4601,-.6455,2.9652; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 661.4523817977 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 2.089e-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 0.008 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.6071,.7809,.0523;-1.7156,.3987,.7964;-.7126,2.1062,-.3412;.5588,.5913,.7967;-.5736,-.069,-1.1896;-.4672,-1.0973,-1.029;.1098,.2213,-1.9047;2.1194,2.8759,-1.1311;-1.9721,-3.0563,1.6762;-1.0182,-.3999,3.1793;1.1247,.6328,-2.929;1.7532,1.2103,-2.434;-.3275,-2.5241,-.8297;-.5699,-2.7294,.1144;.6909,1.2148,-3.563;.6086,-2.7408,-.9067;-1.0096,-3.0701,1.6633;-.7445,-2.3464,2.2702;2.7324,2.1855,-1.4069;2.8294,1.6368,-.6209;-.3181,-1.0293,3.3827;.4601,-.6455,2.9652; 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 1587 GEPOL Volume 1056.4300 GEPOL Surface-area 803.1880 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72397439 661.45238180 -1443.17635619 -2402.01304841 958.83669222 -0.06523691 -1558.65319205 776.92921766 2.00617142 46.000076816444 46.000076816444 92.000153632888 -49.233183361074 -4.183409211953 -53.416592573027 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5802 -681.5752 -681.5688 -531.0903 -530.6571 -530.5608 -530.5442 -530.5334 -530.2518 -192.1812 -35.6348 -34.3325 -34.2832 -31.4084 -30.7548 -30.6242 -30.4392 -30.2080 -29.9436 -17.6148 -17.3020 -16.3243 -16.3105 -16.1813 -16.1284 -15.9729 -15.9475 -15.2498 -14.9826 -13.5519 -13.1181 -12.9706 -12.9522 -12.6160 -12.4346 -12.3733 -12.2107 -11.9664 -11.8166 -11.4766 -11.2543 -10.5363 -10.4107 -10.3393 -10.2875 -10.1487 3.0924 3.4570 4.2959 4.8750 5.1954 5.8134 6.1251 6.7790 7.3403 7.9024 8.0825 8.3954 8.6570 9.3658 10.2290 10.4903 11.4353 13.0235 13.9143 15.0246 22.0559 22.3802 22.5788 22.7749 23.5439 24.1143 24.6471 25.0477 25.2925 25.5363 26.1733 26.5718 26.8504 27.3839 27.6167 28.1345 28.2648 28.7355 29.6339 29.8614 30.0485 30.6895 31.0300 31.3756 31.6183 31.9652 32.1570 32.2811 32.4274 32.7348 33.3617 33.5209 33.8231 33.9951 34.3643 34.4985 35.1685 35.6321 36.0828 36.2320 36.9926 37.4107 37.8382 38.5068 39.2159 40.7599 42.0354 45.1371 46.0648 46.2906 47.0503 47.2688 47.5144 47.7327 47.8991 48.0655 48.1132 48.1839 48.2956 48.4005 48.4568 48.5207 48.6464 48.6786 48.9023 49.0042 49.1117 49.2258 49.8847 51.6283 52.0598 52.4976 52.7793 53.3988 53.9080 56.4387 57.2355 60.3301 64.9301 65.1150 67.1223 67.3391 68.3256 68.6615 69.1771 69.5449 69.9945 72.4757 72.5773 74.4720 74.5343 75.6911 76.7248 80.4354 82.5354 87.9628 88.9335 89.0741 270.2073 686.9844 687.8388 691.7330 694.1527 696.0190 698.6429 890.5715 891.5798 899.4275 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.690809 -0.396712 -0.394580 -0.404220 -0.820293 0.529794 0.524361 0.474605 0.464816 0.469873 -0.901407 0.476730 -0.909416 0.482032 0.474736 0.474530 -0.907163 0.465459 -0.865355 0.474121 -0.871580 0.468860 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3092 9.3967 9.3946 9.4042 8.8203 0.4702 0.4756 0.5254 0.5352 0.5301 8.9014 0.5233 8.9094 0.5180 0.5253 0.5255 8.9072 0.5345 8.8654 0.5259 8.8716 0.5311 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 0.6908 -0.3967 -0.3946 -0.4042 -0.8203 0.5298 0.5244 0.4746 0.4648 0.4699 -0.9014 0.4767 -0.9094 0.4820 0.4747 0.4745 -0.9072 0.4655 -0.8654 0.4741 -0.8716 0.4689 3.6906 1.0020 1.0039 0.9980 1.8129 0.7374 0.7468 0.7610 0.7679 0.7698 1.6709 0.7968 1.6610 0.7941 0.7598 0.7601 1.6448 0.8084 1.6952 0.7623 1.6839 0.7725 3.6906 1.0020 1.0039 0.9980 1.8129 0.7374 0.7468 0.7610 0.7679 0.7698 1.6709 0.7968 1.6610 0.7941 0.7598 0.7601 1.6448 0.8084 1.6952 0.7623 1.6839 0.7725 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9533 0.9668 0.9340 0.7552 0.4904 0.5123 0.2425 0.2287 0.7574 0.7690 0.7558 0.6406 0.7594 0.1552 0.6135 0.7590 0.1787 0.6626 0.1454 0.7565 0.7544 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007767809 -781.663576169103 6.32138 -5.15179 1.16959 -8.98315 9.09104 0.10789 -2.60651 2.05715 -0.54936 1.29668 3.29589 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.6071,.7809,.0523;-1.7156,.3987,.7964;-.7126,2.1062,-.3412;.5588,.5913,.7967;-.5736,-.069,-1.1896;-.4672,-1.0973,-1.029;.1098,.2213,-1.9047;2.1194,2.8759,-1.1311;-1.9721,-3.0563,1.6762;-1.0182,-.3999,3.1793;1.1247,.6328,-2.929;1.7532,1.2103,-2.434;-.3275,-2.5241,-.8297;-.5699,-2.7294,.1144;.6909,1.2148,-3.563;.6086,-2.7408,-.9067;-1.0096,-3.0701,1.6633;-.7445,-2.3464,2.2702;2.7324,2.1855,-1.4069;2.8294,1.6368,-.6209;-.3181,-1.0293,3.3827;.4601,-.6455,2.9652; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 661.4523817977 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 2.089e-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 0.009 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.6071,.7809,.0523;-1.7156,.3987,.7964;-.7126,2.1062,-.3412;.5588,.5913,.7967;-.5736,-.069,-1.1896;-.4672,-1.0973,-1.029;.1098,.2213,-1.9047;2.1194,2.8759,-1.1311;-1.9721,-3.0563,1.6762;-1.0182,-.3999,3.1793;1.1247,.6328,-2.929;1.7532,1.2103,-2.434;-.3275,-2.5241,-.8297;-.5699,-2.7294,.1144;.6909,1.2148,-3.563;.6086,-2.7408,-.9067;-1.0096,-3.0701,1.6633;-.7445,-2.3464,2.2702;2.7324,2.1855,-1.4069;2.8294,1.6368,-.6209;-.3181,-1.0293,3.3827;.4601,-.6455,2.9652; 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 1587 GEPOL Volume 1056.4300 GEPOL Surface-area 803.1880 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72396891 661.45238180 -1443.17635071 -2402.01291201 958.83656131 -0.06523748 -1558.65293134 776.92896243 2.00617174 46.000076815764 46.000076815764 92.000153631529 -49.233173943000 -4.183409062484 -53.416583005484 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5833 -681.5750 -681.5707 -531.0859 -530.6517 -530.5654 -530.5397 -530.5357 -530.2529 -192.1823 -35.6355 -34.3334 -34.2836 -31.4080 -30.7542 -30.6230 -30.4385 -30.2084 -29.9438 -17.6147 -17.3017 -16.3247 -16.3117 -16.1796 -16.1271 -15.9731 -15.9477 -15.2501 -14.9831 -13.5522 -13.1181 -12.9704 -12.9523 -12.6156 -12.4344 -12.3734 -12.2108 -11.9669 -11.8170 -11.4771 -11.2539 -10.5366 -10.4097 -10.3386 -10.2874 -10.1488 3.0927 3.4574 4.2961 4.8750 5.1955 5.8139 6.1258 6.7789 7.3403 7.9023 8.0825 8.3952 8.6565 9.3655 10.2289 10.4905 11.4353 13.0230 13.9140 15.0240 22.0558 22.3803 22.5789 22.7752 23.5442 24.1143 24.6470 25.0478 25.2923 25.5363 26.1740 26.5721 26.8506 27.3841 27.6167 28.1346 28.2653 28.7352 29.6345 29.8615 30.0487 30.6905 31.0306 31.3764 31.6182 31.9649 32.1564 32.2806 32.4273 32.7345 33.3618 33.5205 33.8229 33.9947 34.3642 34.4986 35.1682 35.6322 36.0826 36.2318 36.9924 37.4104 37.8382 38.5067 39.2159 40.7601 42.0356 45.1369 46.0646 46.2904 47.0509 47.2697 47.5141 47.7337 47.8988 48.0649 48.1128 48.1838 48.2971 48.4016 48.4569 48.5211 48.6462 48.6782 48.9033 49.0050 49.1115 49.2254 49.8843 51.6282 52.0600 52.4977 52.7793 53.3986 53.9079 56.4384 57.2355 60.3302 64.9315 65.1160 67.1219 67.3386 68.3256 68.6606 69.1767 69.5444 69.9942 72.4772 72.5784 74.4718 74.5332 75.6910 76.7248 80.4356 82.5354 87.9623 88.9332 89.0732 270.2063 686.9861 687.8415 691.7341 694.1520 696.0177 698.6448 890.5708 891.5777 899.4264 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.690771 -0.396745 -0.394602 -0.404195 -0.820193 0.529796 0.524345 0.474588 0.464837 0.469861 -0.901480 0.476726 -0.909468 0.482050 0.474781 0.474529 -0.907184 0.465448 -0.865271 0.474088 -0.871506 0.468823 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3092 9.3967 9.3946 9.4042 8.8202 0.4702 0.4757 0.5254 0.5352 0.5301 8.9015 0.5233 8.9095 0.5180 0.5252 0.5255 8.9072 0.5346 8.8653 0.5259 8.8715 0.5312 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 0.6908 -0.3967 -0.3946 -0.4042 -0.8202 0.5298 0.5243 0.4746 0.4648 0.4699 -0.9015 0.4767 -0.9095 0.4820 0.4748 0.4745 -0.9072 0.4654 -0.8653 0.4741 -0.8715 0.4688 3.6907 1.0020 1.0039 0.9980 1.8130 0.7374 0.7468 0.7610 0.7679 0.7699 1.6708 0.7968 1.6609 0.7941 0.7598 0.7601 1.6448 0.8084 1.6953 0.7624 1.6839 0.7725 3.6907 1.0020 1.0039 0.9980 1.8130 0.7374 0.7468 0.7610 0.7679 0.7699 1.6708 0.7968 1.6609 0.7941 0.7598 0.7601 1.6448 0.8084 1.6953 0.7624 1.6839 0.7725 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9532 0.9667 0.9341 0.7552 0.4904 0.5123 0.2425 0.2287 0.7574 0.7690 0.7558 0.6406 0.7594 0.1552 0.6135 0.7590 0.1787 0.6626 0.1455 0.7566 0.7545 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007767809 -781.663570690025 6.32138 -5.15194 1.16944 -8.98315 9.09121 0.10806 -2.60651 2.05720 -0.54931 1.29654 3.29554